Properties of Warfarin

Biological Properties Value Condition Note

Bioconcentration Factor 141 pH 1 Temp: 25 oC (40)

Bioconcentration Factor 140 pH 2 Temp: 25 oC (40)

Bioconcentration Factor 136 pH 3 Temp: 25 oC (40)

Bioconcentration Factor 107 pH 4 Temp: 25 oC (40)

Bioconcentration Factor 33.8 pH 5 Temp: 25 oC (40)

Bioconcentration Factor 4.36 pH 6 Temp: 25 oC (40)

Bioconcentration Factor 1.0 pH 7 Temp: 25 oC (40)

Bioconcentration Factor 1.0 pH 8 Temp: 25 oC (40)

Bioconcentration Factor 1.0 pH 9 Temp: 25 oC (40)

Bioconcentration Factor 1.0 pH 10 Temp: 25 oC (40)

Chemical Properties Value Condition Note

Koc 1200 pH 1 Temp: 25 oC (40)

Koc 1200 pH 2 Temp: 25 oC (40)

Koc 1160 pH 3 Temp: 25 oC (40)

Koc 912 pH 4 Temp: 25 oC (40)

Koc 289 pH 5 Temp: 25 oC (40)

Koc 37.2 pH 6 Temp: 25 oC (40)

Koc 4.16 pH 7 Temp: 25 oC (40)

Koc 1.0 pH 8 Temp: 25 oC (40)

Koc 1.0 pH 9 Temp: 25 oC (40)

Koc 1.0 pH 10 Temp: 25 oC (40)

logD 3.13 pH 1 Temp: 25 oC (40)

logD 3.13 pH 2 Temp: 25 oC (40)

logD 3.12 pH 3 Temp: 25 oC (40)

logD 3.01 pH 4 Temp: 25 oC (40)

logD 2.51 pH 5 Temp: 25 oC (40)

logD 1.62 pH 6 Temp: 25 oC (40)

logD 0.67 pH 7 Temp: 25 oC (40)

logD -0.07 pH 8 Temp: 25 oC (40)

logD -0.33 pH 9 Temp: 25 oC (40)

logD -0.37 pH 10 Temp: 25 oC (40)

logP 3.129±0.787 Temp: 25 oC (40)

Mass Intrinsic Solubility Sparingly Soluble (0.019 g/L) Temp: 25 oC (40)

Mass Solubility Sparingly Soluble (0.019 g/L) pH 1 Temp: 25 oC (40)

Mass Solubility Sparingly Soluble (0.019 g/L) pH 2 Temp: 25 oC (40)

Mass Solubility Sparingly Soluble (0.020 g/L) pH 3 Temp: 25 oC (40)

Mass Solubility Sparingly Soluble (0.026 g/L) pH 4 Temp: 25 oC (40)

Mass Solubility Sparingly Soluble (0.080 g/L) pH 5 Temp: 25 oC (40)

Mass Solubility Sparingly Soluble (0.62 g/L) pH 6 Temp: 25 oC (40)

Mass Solubility Slightly Soluble (5.5 g/L) pH 7 Temp: 25 oC (40)

Mass Solubility Soluble (31 g/L) pH 8 Temp: 25 oC (40)

Mass Solubility Soluble (55 g/L) pH 9 Temp: 25 oC (40)

Mass Solubility Soluble (62 g/L) pH 10 Temp: 25 oC (40)

Mass Solubility Sparingly Soluble (0.034 g/L) Unbuffered Water pH 4.35 Temp: 25 oC (40)

Molar Intrinsic Solubility Sparingly Soluble (6.3E-5 mol/L) Temp: 25 oC (40)

Molar Solubility Sparingly Soluble (6.3E-5 mol/L) pH 1 Temp: 25 oC (40)

Molar Solubility Sparingly Soluble (6.3E-5 mol/L) pH 2 Temp: 25 oC (40)

Molar Solubility Sparingly Soluble (6.5E-5 mol/L) pH 3 Temp: 25 oC (40)

Molar Solubility Sparingly Soluble (8.3E-5 mol/L) pH 4 Temp: 25 oC (40)

Molar Solubility Sparingly Soluble (2.6E-4 mol/L) pH 5 Temp: 25 oC (40)

Molar Solubility Sparingly Soluble (2.0E-3 mol/L) pH 6 Temp: 25 oC (40)

Molar Solubility Slightly Soluble (0.018 mol/L) pH 7 Temp: 25 oC (40)

Molar Solubility Soluble (0.10 mol/L) pH 8 Temp: 25 oC (40)

Molar Solubility Soluble (0.18 mol/L) pH 9 Temp: 25 oC (40)

Molar Solubility Soluble (0.20 mol/L) pH 10 Temp: 25 oC (40)

Molar Solubility Sparingly Soluble (1.1E-4 mol/L) Unbuffered Water pH 4.35 Temp: 25 oC (40)

Molecular Weight 308.33 (40)

pKa 4.50±1.00 Most Acidic Temp: 25 oC (40)

Vapor Pressure 1.94E-11 Torr Temp: 25 oC (40)

Density Properties Value Condition Note

Density 1.307±0.06 g/cm3 Temp: 20 oC Press: 760 Torr (40)

Molar Volume 235.7±3.0 cm3/mol Temp: 20 oC Press: 760 Torr (40)

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Lipinski and Related Properties Value Condition Note

Freely Rotatable Bonds 5 (40)

H Acceptors 4 (40)

H Donors 1 (40)

H Donor/Acceptor Sum 5 (40)

logP 3.129±0.787 Temp: 25 oC (40)

Molecular Weight 308.33 (40)

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Spectra Properties Value Condition Note

Carbon-13 NMR Spectrum See spectrum

(41)

Proton NMR Spectrum See spectrum

(41)

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Structure-related Properties Value Condition Note

Polar Surface Area 63.6 A2 (40)

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Thermal Properties Value Condition Note

Boiling Point 515.2±50.0 oC Press: 760 Torr (40)

Enthalpy of

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