- Double-bond stereo
Ethyl (2Z)-2-benzoyl-3-phenylacrylate
CCOC(=O)/C(=C\c1ccccc1)/C(=O)c2ccccc2
InChI=1S/C18H16O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13-
BHKXLHNAIARBLO-SSZFMOIBSA-N
CSID:4900694, http://www.chemspider.com/Chemical-Structure.4900694.html (accessed 08:32, Mar 29, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.52 (Adapted Stein & Brown method) Melting Pt (deg C): 129.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 10.1 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.894E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -7.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0513 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7414 (weeks-months) Biowin4 (Primary Survey Model) : 3.6598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4778 Biowin6 (MITI Non-Linear Model): 0.3524 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0290 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): 0.00199 Pa (1.49E-005 mm Hg) Log Koa (Koawin est ): 11.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00151 Octanol/air (Koa) model: 0.0733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0517 Mackay model : 0.108 Octanol/air (Koa) model: 0.854 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9175 E-12 cm3/molecule-sec Half-Life = 0.672 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.064 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3168 Log Koc: 3.501 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.344 (BCF = 22.08) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 4.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.126E+006 hours (8.86E+004 days) Half-Life from Model Lake : 2.32E+007 hours (9.666E+005 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.00354 7.23 1000 Water 11.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.48 8.1e+003 0 Persistence Time: 1.85e+003 hr
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