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- Double-bond stereo
(2Z)-2-(4-Chlorophenyl)-3-(dimethylamino)acrylonitrile
CN(C)/C=C(\C#N)/c1ccc(cc1)Cl
InChI=1S/C11H11ClN2/c1-14(2)8-10(7-13)9-3-5-11(12)6-4-9/h3-6,8H,1-2H3/b10-8+
XWVICHJROMBTEV-CSKARUKUSA-N
CSID:644665, http://www.chemspider.com/Chemical-Structure.644665.html (accessed 06:27, Jun 13, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.55 (Adapted Stein & Brown method) Melting Pt (deg C): 80.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000204 (Modified Grain method) Subcooled liquid VP: 0.000687 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): 7232 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.671E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -6.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5685 Biowin2 (Non-Linear Model) : 0.6176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1987 (months ) Biowin4 (Primary Survey Model) : 3.0310 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1302 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2554 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): 0.0916 Pa (0.000687 mm Hg) Log Koa (Koawin est ): 8.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E-005 Octanol/air (Koa) model: 7.14E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00118 Mackay model : 0.00261 Octanol/air (Koa) model: 0.00568 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.1616 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.642 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1132 Log Koc: 3.054 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 = 0.644 (BCF = 4.404) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 4.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.78E+005 hours (7415 days) Half-Life from Model Lake : 1.941E+006 hours (8.089E+004 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.0312 3.24 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0927 1.3e+004 0 Persistence Time: 1.46e+003 hr
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