Try beta.chemspider
(5-Methyl-1H-benzimidazol-2-yl)acetonitrile
Cc1ccc2c(c1)nc([nH]2)CC#N
InChI=1S/C10H9N3/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4H2,1H3,(H,12,13)
PDULDINSGIRDOX-UHFFFAOYSA-N
CSID:31077, http://www.chemspider.com/Chemical-Structure.31077.html (accessed 05:31, Jun 13, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.02 (Adapted Stein & Brown method) Melting Pt (deg C): 152.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 3.58E-006 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): 2313 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2071.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -8.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0277 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6636 (weeks-months) Biowin4 (Primary Survey Model) : 3.4670 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2849 Biowin6 (MITI Non-Linear Model): 0.1625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1707 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): 0.000477 Pa (3.58E-006 mm Hg) Log Koa (Koawin est ): 9.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00628 Octanol/air (Koa) model: 0.000726 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.335 Octanol/air (Koa) model: 0.0549 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.0992 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 191.3 Log Koc: 2.282 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 = 0.340 (BCF = 2.19) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 1.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.141E+006 hours (1.725E+005 days) Half-Life from Model Lake : 4.517E+007 hours (1.882E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0028 5.23 1000 Water 35.7 900 1000 Soil 64.2 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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