Try beta.chemspider
2-Amino-1-methyl-1H-benzimidazole-6-carbonitrile
Cn1c2cc(ccc2nc1N)C#N
InChI=1S/C9H8N4/c1-13-8-4-6(5-10)2-3-7(8)12-9(13)11/h2-4H,1H3,(H2,11,12)
CNGVAAVGGINQTB-UHFFFAOYSA-N
CSID:136146, http://www.chemspider.com/Chemical-Structure.136146.html (accessed 04:12, 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) = 0.97 Log Kow (Exper. database match) = 1.29 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 1.11 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.22 (Adapted Stein & Brown method) Melting Pt (deg C): 149.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-007 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 3677 log Kow used: 1.11 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9976.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.598E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (exp database) Log Kaw used: -8.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7388 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6013 (weeks-months) Biowin4 (Primary Survey Model) : 3.4257 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1389 Biowin6 (MITI Non-Linear Model): 0.0449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1924 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): 0.00145 Pa (1.09E-005 mm Hg) Log Koa (Koawin est ): 10.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00206 Octanol/air (Koa) model: 0.0029 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0694 Mackay model : 0.142 Octanol/air (Koa) model: 0.188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.1874 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.459 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 175.1 Log Koc: 2.243 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 = 0.155 (BCF = 1.428) log Kow used: 1.11 (expkow database) Volatilization from Water: Henry LC: 2.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.877E+007 hours (1.199E+006 days) Half-Life from Model Lake : 3.139E+008 hours (1.308E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000369 4.92 1000 Water 39.3 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.08e+003 hr
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