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- Double-bond stereo
(2E)-N-(2-Isopropyl-6-methylphenyl)-3-phenylacrylamide
Cc1cccc(c1NC(=O)/C=C/c2ccccc2)C(C)C
InChI=1S/C19H21NO/c1-14(2)17-11-7-8-15(3)19(17)20-18(21)13-12-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,20,21)/b13-12+
USZANJQRNDPTRA-OUKQBFOZSA-N
CSID:636766, http://www.chemspider.com/Chemical-Structure.636766.html (accessed 23:20, Apr 25, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.68 (Adapted Stein & Brown method) Melting Pt (deg C): 177.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-008 (Modified Grain method) Subcooled liquid VP: 6.66E-007 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): 6.666 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45648 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.651E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -7.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0621 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3999 (weeks-months) Biowin4 (Primary Survey Model) : 3.5179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1183 Biowin6 (MITI Non-Linear Model): 0.0462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0364 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): 8.88E-005 Pa (6.66E-007 mm Hg) Log Koa (Koawin est ): 11.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0338 Octanol/air (Koa) model: 0.175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.55 Mackay model : 0.73 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9111 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.5711 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.477 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.433 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): 0.64 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.469E+004 Log Koc: 4.392 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 = 2.352 (BCF = 224.7) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 3.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.127E+006 hours (1.303E+005 days) Half-Life from Model Lake : 3.411E+007 hours (1.421E+006 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.00557 2.65 1000 Water 11.3 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.43 8.1e+003 0 Persistence Time: 1.82e+003 hr
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