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- Double-bond stereo
(2E)-N-(Diphenylmethyl)-3-(4-isopropylphenyl)acrylamide
CC(C)c1ccc(cc1)/C=C/C(=O)NC(c2ccccc2)c3ccccc3
InChI=1S/C25H25NO/c1-19(2)21-16-13-20(14-17-21)15-18-24(27)26-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,25H,1-2H3,(H,26,27)/b18-15+
ZUIJEAPULNDKJA-OBGWFSINSA-N
CSID:1621873, http://www.chemspider.com/Chemical-Structure.1621873.html (accessed 15:05, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.85 (Adapted Stein & Brown method) Melting Pt (deg C): 222.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-011 (Modified Grain method) Subcooled liquid VP: 7.66E-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): 0.03644 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.509E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -9.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0993 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3286 (weeks-months) Biowin4 (Primary Survey Model) : 3.4815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1100 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9859 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): 1.02E-006 Pa (7.66E-009 mm Hg) Log Koa (Koawin est ): 15.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94 Octanol/air (Koa) model: 1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.0695 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 51.7295 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.481 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.677E+006 Log Koc: 6.670 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 = 3.986 (BCF = 9684) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 7.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.502E+008 hours (6.258E+006 days) Half-Life from Model Lake : 1.638E+009 hours (6.827E+007 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.00458 4.36 1000 Water 3.04 900 1000 Soil 46.5 1.8e+003 1000 Sediment 50.4 8.1e+003 0 Persistence Time: 3.4e+003 hr
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