C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Key Psical Properties | Value | Condition |
| Molecular Weight | 631.80 | - |
| Boiling Point (Predicted) | 779.4±60.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.154±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 4.78±0.10 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C(O)CCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4
Isomeric SMILES C(OC[C@H]1N(C(CCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3=CC=C(OC)C=C3)C4=CC=CC=C4
InChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-11-15-29,31-20-24-35(45-2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17-37(42)43/h9-11,14-15,18-25,32-33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43)/t32-,33+/m0/s1
InChI Key
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Other Name for this Substance
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]metl]-4-droxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 2.46 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.46 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.42 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.11 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 92400 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 14000 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1510 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 192 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 58.6 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 45.3 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 2.52 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 2.51 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 2.47 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 2.16 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 14300 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1550 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 196 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 59.9 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 46.3 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 7.40 | pH 1; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 7.40 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 7.39 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 6.97 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 6.15 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 5.19 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.29 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 3.77 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.66 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 7.397±0.598 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.3 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.5 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.3 x 10-3 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.021 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.17 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.55 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.69 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-3 g/L | Unbuffered Water pH 5.73; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 2.1 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.1 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.1 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.1 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.4 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.5 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.6 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.4 x 10-5 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.7 x 10-4 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.7 x 10-4 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.1 x 10-3 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.1 x 10-6 mol/L | Unbuffered Water pH 5.73; Temp: 25 °C | (1) ACD |
| Molecular Weight | 631.80 | ||
| pKa | 4.78±0.10 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -2.31±0.60 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 1.42 x 10-25 Torr | Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.154±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 547.3±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 20 | (1) ACD | |
| H Acceptors | 8 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| logP | 7.397±0.598 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 631.80 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 106 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 779.4±60.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 118.97±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 425.2±32.9 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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