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- Double-bond stereo
4-Acetamidophenyl (2E)-3-(4-chlorophenyl)acrylate
CC(=O)Nc1ccc(cc1)OC(=O)/C=C/c2ccc(cc2)Cl
InChI=1S/C17H14ClNO3/c1-12(20)19-15-7-9-16(10-8-15)22-17(21)11-4-13-2-5-14(18)6-3-13/h2-11H,1H3,(H,19,20)/b11-4+
MLXTVQWCKUUIJB-NYYWCZLTSA-N
CSID:1013388, http://www.chemspider.com/Chemical-Structure.1013388.html (accessed 11:11, Jul 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.34 (Adapted Stein & Brown method) Melting Pt (deg C): 200.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-009 (Modified Grain method) Subcooled liquid VP: 1.29E-007 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): 14.36 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.295E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -10.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7991 Biowin2 (Non-Linear Model) : 0.9637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3808 (weeks-months) Biowin4 (Primary Survey Model) : 3.6612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3278 Biowin6 (MITI Non-Linear Model): 0.0802 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9523 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): 1.72E-005 Pa (1.29E-007 mm Hg) Log Koa (Koawin est ): 13.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.174 Octanol/air (Koa) model: 9.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.863 Mackay model : 0.933 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2517 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.9117 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.243 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.900 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): 0.898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2102 Log Koc: 3.323 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.224E-001 L/mol-sec Kb Half-Life at pH 8: 65.521 days Kb Half-Life at pH 7: 1.794 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.860 (BCF = 72.47) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.003E+008 hours (3.335E+007 days) Half-Life from Model Lake : 8.73E+009 hours (3.638E+008 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 9.83e-005 6.41 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.566 8.1e+003 0 Persistence Time: 1.82e+003 hr
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