- Double-bond stereo
(2E)-3-(2-Chloro-6-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)acrylonitrile
Cc1cc2c(cc1C)nc([nH]2)/C(=C/c3c(cccc3Cl)F)/C#N
InChI=1S/C18H13ClFN3/c1-10-6-16-17(7-11(10)2)23-18(22-16)12(9-21)8-13-14(19)4-3-5-15(13)20/h3-8H,1-2H3,(H,22,23)/b12-8+
JPBWLQYKIJKXOB-XYOKQWHBSA-N
CSID:11679622, http://www.chemspider.com/Chemical-Structure.11679622.html (accessed 01:09, Apr 19, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.80 (Adapted Stein & Brown method) Melting Pt (deg C): 230.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-011 (Modified Grain method) Subcooled liquid VP: 2.82E-009 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): 0.3865 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.80508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.919E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -9.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0164 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6336 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0236 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0316 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8604 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): 3.76E-007 Pa (2.82E-009 mm Hg) Log Koa (Koawin est ): 13.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98 Octanol/air (Koa) model: 18.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.1048 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.024E+004 Log Koc: 4.780 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 = 2.983 (BCF = 962.3) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 1.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.337E+007 hours (2.224E+006 days) Half-Life from Model Lake : 5.822E+008 hours (2.426E+007 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00737 1.89 1000 Water 4.04 4.32e+003 1000 Soil 84 8.64e+003 1000 Sediment 11.9 3.89e+004 0 Persistence Time: 6.82e+003 hr
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