C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)

Introduction

Product Details

Product Tags

Psical properties

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

Other Names and Identifiers

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)

Predicted Properties

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)

Predicted Spectra

Spectra available
1H NMR
13C NMR


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