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- Double-bond stereo
(2E)-2-(4-Chlorophenyl)-3-[4-(diethylamino)phenyl]acrylonitrile
CCN(CC)c1ccc(cc1)/C=C(/C#N)\c2ccc(cc2)Cl
InChI=1S/C19H19ClN2/c1-3-22(4-2)19-11-5-15(6-12-19)13-17(14-21)16-7-9-18(20)10-8-16/h5-13H,3-4H2,1-2H3/b17-13-
NOOQDCRRKCAUKP-LGMDPLHJSA-N
CSID:796831, http://www.chemspider.com/Chemical-Structure.796831.html (accessed 15:08, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.81 (Adapted Stein & Brown method) Melting Pt (deg C): 156.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-008 (Modified Grain method) Subcooled liquid VP: 1.64E-006 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): 0.1391 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.167E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -6.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5189 Biowin2 (Non-Linear Model) : 0.2690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9685 (months ) Biowin4 (Primary Survey Model) : 2.8807 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0480 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5852 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): 0.000219 Pa (1.64E-006 mm Hg) Log Koa (Koawin est ): 12.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0137 Octanol/air (Koa) model: 0.269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.331 Mackay model : 0.523 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.6849 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.552E+004 Log Koc: 4.551 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 = 3.463 (BCF = 2905) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 5.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.801E+005 hours (7506 days) Half-Life from Model Lake : 1.965E+006 hours (8.189E+004 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.0132 1.41 1000 Water 5.31 1.44e+003 1000 Soil 56.5 2.88e+003 1000 Sediment 38.2 1.3e+004 0 Persistence Time: 3.24e+003 hr
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