- Double-bond stereo
(2Z)-3-(3,5-Dichlorophenyl)-2-(3-pyridinyl)acrylonitrile
c1cc(cnc1)/C(=C/c2cc(cc(c2)Cl)Cl)/C#N
InChI=1S/C14H8Cl2N2/c15-13-5-10(6-14(16)7-13)4-12(8-17)11-2-1-3-18-9-11/h1-7,9H/b12-4+
TYXIVBJQPBWBHO-UUILKARUSA-N
CSID:4751145, http://www.chemspider.com/Chemical-Structure.4751145.html (accessed 01:49, Sep 22, 2023)
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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.25 (Adapted Stein & Brown method) Melting Pt (deg C): 145.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-007 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 6.387 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 160.32 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 : 1.98E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.713E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -8.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4041 Biowin2 (Non-Linear Model) : 0.1275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8814 (months ) Biowin4 (Primary Survey Model) : 3.0362 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0078 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0689 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): 0.00144 Pa (1.08E-005 mm Hg) Log Koa (Koawin est ): 11.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00208 Octanol/air (Koa) model: 0.152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.07 Mackay model : 0.143 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1590 E-12 cm3/molecule-sec Half-Life = 0.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.467 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): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.308E+004 Log Koc: 4.520 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 = 2.151 (BCF = 141.7) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.98E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.905E+006 hours (2.044E+005 days) Half-Life from Model Lake : 5.351E+007 hours (2.229E+006 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.00102 9.54 1000 Water 8.9 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.86e+003 hr
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