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- Double-bond stereo
4-Chlorobenzyl (2E)-3-(4-methylphenyl)acrylate
Cc1ccc(cc1)/C=C/C(=O)OCc2ccc(cc2)Cl
InChI=1S/C17H15ClO2/c1-13-2-4-14(5-3-13)8-11-17(19)20-12-15-6-9-16(18)10-7-15/h2-11H,12H2,1H3/b11-8+
IGDHVLVCRPKDQN-DHZHZOJOSA-N
CSID:1281839, http://www.chemspider.com/Chemical-Structure.1281839.html (accessed 09:45, Apr 28, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.11 (Adapted Stein & Brown method) Melting Pt (deg C): 122.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-006 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.4751 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-007 atm-m3/mole Group Method: 9.52E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.557E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -4.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6575 Biowin2 (Non-Linear Model) : 0.8289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4242 (weeks-months) Biowin4 (Primary Survey Model) : 3.4291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2728 Biowin6 (MITI Non-Linear Model): 0.0891 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6839 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): 0.00396 Pa (2.97E-005 mm Hg) Log Koa (Koawin est ): 10.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000758 Octanol/air (Koa) model: 0.004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0266 Mackay model : 0.0571 Octanol/air (Koa) model: 0.242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8271 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 30.4871 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.210 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): 0.0419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.726E+004 Log Koc: 4.436 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.794E-002 L/mol-sec Kb Half-Life at pH 8: 211.438 days Kb Half-Life at pH 7: 5.789 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.348 (BCF = 2226) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 9.52E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.041E+005 hours (4339 days) Half-Life from Model Lake : 1.136E+006 hours (4.735E+004 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.0411 6.82 1000 Water 7.35 900 1000 Soil 63.4 1.8e+003 1000 Sediment 29.2 8.1e+003 0 Persistence Time: 2.22e+003 hr
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