- Double-bond stereo
(2E)-N-(Phenylacetyl)-2-butenediamide
c1ccc(cc1)CC(=O)NC(=O)/C=C/C(=O)N
InChI=1S/C12H12N2O3/c13-10(15)6-7-11(16)14-12(17)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)(H,14,16,17)/b7-6+
RPPKWABVORYKHA-VOTSOKGWSA-N
CSID:4766781, http://www.chemspider.com/Chemical-Structure.4766781.html (accessed 02:19, Nov 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, 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) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.02 (Adapted Stein & Brown method) Melting Pt (deg C): 236.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-012 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 2178 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.185e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.372E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -14.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0299 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5789 (weeks-months) Biowin4 (Primary Survey Model) : 3.6545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1456 Biowin6 (MITI Non-Linear Model): 0.0595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2596 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): 1.72E-007 Pa (1.29E-009 mm Hg) Log Koa (Koawin est ): 13.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.4 Octanol/air (Koa) model: 15.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.9546 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 20.8856 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.432 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.145 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1972 Log Koc: 3.295 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.21 (estimated) Volatilization from Water: Henry LC: 2.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.813E+012 hours (1.589E+011 days) Half-Life from Model Lake : 4.16E+013 hours (1.733E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.53e-006 12.4 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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