- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-2-{[(2E)-3-(4-Chlorophenyl)-2-propenoyl]oxy}propanoic acid
C[C@@H](C(=O)O)OC(=O)/C=C/c1ccc(cc1)Cl
InChI=1S/C12H11ClO4/c1-8(12(15)16)17-11(14)7-4-9-2-5-10(13)6-3-9/h2-8H,1H3,(H,15,16)/b7-4+/t8-/m0/s1
FDRHXXQUUFPDKT-IPWDFOCMSA-N
CSID:4943288, http://www.chemspider.com/Chemical-Structure.4943288.html (accessed 12:39, Sep 21, 2023)
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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.40 (Adapted Stein & Brown method) Melting Pt (deg C): 126.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-006 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 288.3 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 834.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.370E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6908 Biowin2 (Non-Linear Model) : 0.8909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9346 (weeks ) Biowin4 (Primary Survey Model) : 3.9295 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4806 Biowin6 (MITI Non-Linear Model): 0.2675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0182 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): 0.00641 Pa (4.81E-005 mm Hg) Log Koa (Koawin est ): 10.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000468 Octanol/air (Koa) model: 0.0131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0166 Mackay model : 0.0361 Octanol/air (Koa) model: 0.512 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0448 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.7048 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.338 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.52 Log Koc: 1.810 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec Kb Half-Life at pH 8: 2.579 years Kb Half-Life at pH 7: 25.792 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 2.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.366E+006 hours (1.819E+005 days) Half-Life from Model Lake : 4.763E+007 hours (1.985E+006 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.00388 7.58 1000 Water 17.9 360 1000 Soil 81.9 720 1000 Sediment 0.165 3.24e+003 0 Persistence Time: 759 hr
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