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- Double-bond stereo
(2E)-3-(3-Hydroxyphenyl)-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile
Cn1c2ccccc2nc1/C(=C/c3cccc(c3)O)/C#N
InChI=1S/C17H13N3O/c1-20-16-8-3-2-7-15(16)19-17(20)13(11-18)9-12-5-4-6-14(21)10-12/h2-10,21H,1H3/b13-9+
WMRHZZDZWPJNNZ-UKTHLTGXSA-N
CSID:4648828, http://www.chemspider.com/Chemical-Structure.4648828.html (accessed 03:18, May 22, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.62 (Adapted Stein & Brown method) Melting Pt (deg C): 215.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-011 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 114.9 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 587.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.873E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -11.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0393 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5648 (weeks-months) Biowin4 (Primary Survey Model) : 3.4250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1013 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0003 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): 3.12E-007 Pa (2.34E-009 mm Hg) Log Koa (Koawin est ): 14.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3585 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.617 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.25E+004 Log Koc: 4.352 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 = 1.542 (BCF = 34.8) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 4.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.33E+010 hours (9.707E+008 days) Half-Life from Model Lake : 2.541E+011 hours (1.059E+010 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.000173 2.82 1000 Water 13.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.247 8.1e+003 0 Persistence Time: 1.76e+003 hr
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