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- Double-bond stereo
(2E)-N-Allyl-3-(3,4-dichlorophenyl)acrylamide
C=CCNC(=O)/C=C/c1ccc(c(c1)Cl)Cl
InChI=1S/C12H11Cl2NO/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7H2,(H,15,16)/b6-4+
UUVYTJHNRXQFOC-GQCTYLIASA-N
CSID:1554726, http://www.chemspider.com/Chemical-Structure.1554726.html (accessed 22:28, May 7, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.45 (Adapted Stein & Brown method) Melting Pt (deg C): 146.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-007 (Modified Grain method) Subcooled liquid VP: 1.27E-005 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): 26.12 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.587E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -7.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4709 Biowin2 (Non-Linear Model) : 0.1226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1657 (months ) Biowin4 (Primary Survey Model) : 3.3529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1941 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1643 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): 0.00169 Pa (1.27E-005 mm Hg) Log Koa (Koawin est ): 11.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00177 Octanol/air (Koa) model: 0.0378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0601 Mackay model : 0.124 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7459 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 58.4059 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.302 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.198 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5562 Log Koc: 3.745 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 = 1.935 (BCF = 86.16) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 4.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.242E+006 hours (9.34E+004 days) Half-Life from Model Lake : 2.445E+007 hours (1.019E+006 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.00213 3.35 1000 Water 9.47 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.666 1.3e+004 0 Persistence Time: 2.76e+003 hr
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