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- Double-bond stereo
(2Z)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}acrylonitrile
CC(C)CCOc1ccc(cc1)c2c(cn(n2)c3ccccc3)/C=C(/C#N)\c4nc5ccccc5n4C
InChI=1S/C31H29N5O/c1-22(2)17-18-37-27-15-13-23(14-16-27)30-25(21-36(34-30)26-9-5-4-6-10-26)19-24(20-32)31-33-28-11-7-8-12-29(28)35(31)3/h4-16,19,21-22H,17-18H2,1-3H3/b24-19-
UGUMJZSPEKYTCC-CLCOLTQESA-N
CSID:12234274, http://www.chemspider.com/Chemical-Structure.12234274.html (accessed 17:24, Jun 5, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.42 (Adapted Stein & Brown method) Melting Pt (deg C): 315.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-017 (Modified Grain method) Subcooled liquid VP: 4.72E-014 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): 0.0005349 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0005374 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 : 1.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.059E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -15.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0824 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0031 (months ) Biowin4 (Primary Survey Model) : 3.1610 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3010 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5299 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): 6.29E-012 Pa (4.72E-014 mm Hg) Log Koa (Koawin est ): 22.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77E+005 Octanol/air (Koa) model: 3.88E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.5641 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.21E+006 Log Koc: 6.914 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 = 4.657 (BCF = 4.536e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 1.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.169E+013 hours (3.82E+012 days) Half-Life from Model Lake : 1E+015 hours (4.168E+013 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00139 2.21 1000 Water 1.33 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 5.97e+003 hr
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