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- Double-bond stereo
N-Acetoxy-N-{4-[(E)-2-phenylvinyl]phenyl}acetamide
CC(=O)N(c1ccc(cc1)/C=C/c2ccccc2)OC(=O)C
InChI=1S/C18H17NO3/c1-14(20)19(22-15(2)21)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-13H,1-2H3/b9-8+
DQOBUTWTHQJLSG-CMDGGOBGSA-N
CSID:4941229, http://www.chemspider.com/Chemical-Structure.4941229.html (accessed 04:24, Apr 26, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.74 (Adapted Stein & Brown method) Melting Pt (deg C): 160.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-008 (Modified Grain method) Subcooled liquid VP: 1.95E-006 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): 59.44 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.230E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -8.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7350 Biowin2 (Non-Linear Model) : 0.6488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5685 (weeks-months) Biowin4 (Primary Survey Model) : 3.4265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0793 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1108 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): 0.00026 Pa (1.95E-006 mm Hg) Log Koa (Koawin est ): 10.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 0.0191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.294 Mackay model : 0.48 Octanol/air (Koa) model: 0.604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.0508 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.6508 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2814 Log Koc: 3.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.359E+004 L/mol-sec Kb Half-Life at pH 8: 51.003 seconds Kb Half-Life at pH 7: 8.501 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.412 (BCF = 25.81) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.816E+006 hours (2.423E+005 days) Half-Life from Model Lake : 6.345E+007 hours (2.644E+006 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.00201 1.37 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.68e+003 hr
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