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- Double-bond stereo
4-Chloro-3,5-dimethylphenyl (2E)-3-{4-[(4-chlorobenzyl)oxy]-3-methoxyphenyl}acrylate
Cc1cc(cc(c1Cl)C)OC(=O)/C=C/c2ccc(c(c2)OC)OCc3ccc(cc3)Cl
InChI=1S/C25H22Cl2O4/c1-16-12-21(13-17(2)25(16)27)31-24(28)11-7-18-6-10-22(23(14-18)29-3)30-15-19-4-8-20(26)9-5-19/h4-14H,15H2,1-3H3/b11-7+
BLNIZJPVSPLJNJ-YRNVUSSQSA-N
CSID:12129026, http://www.chemspider.com/Chemical-Structure.12129026.html (accessed 07:49, Jul 9, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.26 (Adapted Stein & Brown method) Melting Pt (deg C): 225.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-011 (Modified Grain method) Subcooled liquid VP: 5.57E-009 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): 0.0007654 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.211e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.121E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.31 (KowWin est) Log Kaw used: -7.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7123 Biowin2 (Non-Linear Model) : 0.9015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6495 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1033 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2120 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2769 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): 7.43E-007 Pa (5.57E-009 mm Hg) Log Koa (Koawin est ): 15.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04 Octanol/air (Koa) model: 425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.6996 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.3596 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.451 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.405E+005 Log Koc: 5.925 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.729E-001 L/mol-sec Kb Half-Life at pH 8: 46.385 days Kb Half-Life at pH 7: 1.270 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.385 (BCF = 2.428e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 2.89E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.333E+006 hours (1.805E+005 days) Half-Life from Model Lake : 4.726E+007 hours (1.969E+006 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.0121 4.31 1000 Water 0.737 4.32e+003 1000 Soil 44.3 8.64e+003 1000 Sediment 54.9 3.89e+004 0 Persistence Time: 1.17e+004 hr
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