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- Double-bond stereo
4-[(E)-2-Chloro-2-(3,4-dimethylphenyl)vinyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile
Cc1ccc(cc1C)/C(=C\C2C(=C(NC(=C2C#N)C)C)C#N)/Cl
InChI=1S/C19H18ClN3/c1-11-5-6-15(7-12(11)2)19(20)8-16-17(9-21)13(3)23-14(4)18(16)10-22/h5-8,16,23H,1-4H3/b19-8+
ATZCZBLTXBZTJG-UFWORHAWSA-N
CSID:13172504, http://www.chemspider.com/Chemical-Structure.13172504.html (accessed 21:35, Jun 15, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.80 (Adapted Stein & Brown method) Melting Pt (deg C): 204.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-010 (Modified Grain method) Subcooled liquid VP: 7.45E-008 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): 18.96 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 196.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.108E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -8.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3592 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0204 (months ) Biowin4 (Primary Survey Model) : 3.0557 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0535 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2243 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): 9.93E-006 Pa (7.45E-008 mm Hg) Log Koa (Koawin est ): 12.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.302 Octanol/air (Koa) model: 2.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7195 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.691325 E-17 cm3/molecule-sec Half-Life = 0.426 Days (at 7E11 mol/cm3) Half-Life = 10.219 Hrs Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.752E+005 Log Koc: 5.440 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 = 2.378 (BCF = 238.9) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 2.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.021E+007 hours (1.676E+006 days) Half-Life from Model Lake : 4.387E+008 hours (1.828E+007 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.002 1.89 1000 Water 8.68 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.6 1.3e+004 0 Persistence Time: 2.85e+003 hr
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