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- Double-bond stereo
(2E)-N-(Diphenylmethyl)-3-phenylacrylamide
c1ccc(cc1)/C=C/C(=O)NC(c2ccccc2)c3ccccc3
InChI=1S/C22H19NO/c24-21(17-16-18-10-4-1-5-11-18)23-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,22H,(H,23,24)/b17-16+
MBUHOSQRUKWLHL-WUKNDPDISA-N
CSID:1066292, http://www.chemspider.com/Chemical-Structure.1066292.html (accessed 15:37, Jun 14, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.03 (Adapted Stein & Brown method) Melting Pt (deg C): 207.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-010 (Modified Grain method) Subcooled liquid VP: 3.88E-008 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): 1.139 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.644E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -9.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1928 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5184 (weeks-months) Biowin4 (Primary Survey Model) : 3.6157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0323 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6227 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): 5.17E-006 Pa (3.88E-008 mm Hg) Log Koa (Koawin est ): 14.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.58 Octanol/air (Koa) model: 67.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2790 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 46.9390 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.734 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): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.47E+005 Log Koc: 5.976 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 = 2.865 (BCF = 732.7) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 3.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.742E+008 hours (1.143E+007 days) Half-Life from Model Lake : 2.991E+009 hours (1.246E+008 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.00081 4.75 1000 Water 9.65 900 1000 Soil 80.6 1.8e+003 1000 Sediment 9.72 8.1e+003 0 Persistence Time: 2.03e+003 hr
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