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- Double-bond stereo
(2E)-3-Phenylacrylic anhydride
c1ccc(cc1)/C=C/C(=O)OC(=O)/C=C/c2ccccc2
InChI=1S/C18H14O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+
FXEDRSGUZBCDMO-PHEQNACWSA-N
CSID:4575995, http://www.chemspider.com/Chemical-Structure.4575995.html (accessed 17:47, May 23, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.99 (Adapted Stein & Brown method) Melting Pt (deg C): 95.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-005 (Modified Grain method) Subcooled liquid VP: 6.84E-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): 20.85 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.494E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -6.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8712 Biowin2 (Non-Linear Model) : 0.9343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6282 (weeks-months) Biowin4 (Primary Survey Model) : 3.4560 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0089 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0241 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): 0.00912 Pa (6.84E-005 mm Hg) Log Koa (Koawin est ): 9.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000329 Octanol/air (Koa) model: 0.000741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0256 Octanol/air (Koa) model: 0.056 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1463 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.4663 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4642 Log Koc: 3.667 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.409E+002 L/mol-sec Kb Half-Life at pH 8: 47.953 minutes Kb Half-Life at pH 7: 7.992 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.911 (BCF = 81.4) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.908E+004 hours (2045 days) Half-Life from Model Lake : 5.356E+005 hours (2.232E+004 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0801 4.09 1000 Water 14.8 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.826 8.1e+003 0 Persistence Time: 1.37e+003 hr
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