- 1 of 1 defined stereocentres
(3S)-3-(Benzoyloxy)-4-cyanobutanoic acid
c1ccc(cc1)C(=O)O[C@@H](CC#N)CC(=O)O
InChI=1S/C12H11NO4/c13-7-6-10(8-11(14)15)17-12(16)9-4-2-1-3-5-9/h1-5,10H,6,8H2,(H,14,15)/t10-/m0/s1
GKWZKZVNTLJRFP-JTQLQIEISA-N
CSID:166924, http://www.chemspider.com/Chemical-Structure.166924.html (accessed 14:31, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.69 (Adapted Stein & Brown method) Melting Pt (deg C): 144.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-007 (Modified Grain method) Subcooled liquid VP: 1.25E-005 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): 5378 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30400 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-013 atm-m3/mole Group Method: 4.99E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.394E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -11.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3185 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1282 (weeks ) Biowin4 (Primary Survey Model) : 4.0655 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7041 Biowin6 (MITI Non-Linear Model): 0.7246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8219 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00167 Pa (1.25E-005 mm Hg) Log Koa (Koawin est ): 12.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0018 Octanol/air (Koa) model: 0.325 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.061 Mackay model : 0.126 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8355 E-12 cm3/molecule-sec Half-Life = 2.789 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.464 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.59 Log Koc: 1.164 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 4.99E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.792E+011 hours (7.466E+009 days) Half-Life from Model Lake : 1.955E+012 hours (8.145E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.2e-007 66.9 1000 Water 34.5 360 1000 Soil 65.4 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 610 hr
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