Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(3,4-Dimethoxyphenyl)amino]-2-oxoethyl N-(3,5-dimethoxybenzoyl)-L-valinate
CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(c(c1)OC)OC)NC(=O)c2cc(cc(c2)OC)OC
InChI=1S/C24H30N2O8/c1-14(2)22(26-23(28)15-9-17(30-3)12-18(10-15)31-4)24(29)34-13-21(27)25-16-7-8-19(32-5)20(11-16)33-6/h7-12,14,22H,13H2,1-6H3,(H,25,27)(H,26,28)/t22-/m0/s1
GCWJZOZKVMJKMA-QFIPXVFZSA-N
CSID:10837225, http://www.chemspider.com/Chemical-Structure.10837225.html (accessed 13:11, May 8, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.75 (Adapted Stein & Brown method) Melting Pt (deg C): 288.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-015 (Modified Grain method) Subcooled liquid VP: 1.64E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.742 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.120E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -15.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6438 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9499 (months ) Biowin4 (Primary Survey Model) : 4.1114 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6782 Biowin6 (MITI Non-Linear Model): 0.3550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7715 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.19E-010 Pa (1.64E-012 mm Hg) Log Koa (Koawin est ): 18.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+004 Octanol/air (Koa) model: 4.22E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.6928 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5455 Log Koc: 3.737 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.987E-005 L/mol-sec Kb Half-Life at pH 8: 274.974 years Kb Half-Life at pH 7: 2749.743 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.337 (BCF = 21.71) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 6.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.05E+014 hours (8.544E+012 days) Half-Life from Model Lake : 2.237E+015 hours (9.32E+013 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.9e-005 1.19 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.47e+003 hr
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