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4-Chloro-N-(6-methyl-1H-benzimidazol-2-yl)-1,3-benzothiazol-2-amine
Cc1ccc2c(c1)[nH]c(n2)Nc3nc4c(s3)cccc4Cl
InChI=1S/C15H11ClN4S/c1-8-5-6-10-11(7-8)18-14(17-10)20-15-19-13-9(16)3-2-4-12(13)21-15/h2-7H,1H3,(H2,17,18,19,20)
CDBAKVQJCJTGDN-UHFFFAOYSA-N
CSID:741366, http://www.chemspider.com/Chemical-Structure.741366.html (accessed 22:33, Apr 28, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.85 (Adapted Stein & Brown method) Melting Pt (deg C): 236.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 0.0281 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.933E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -12.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2367 Biowin2 (Non-Linear Model) : 0.0082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0893 (months ) Biowin4 (Primary Survey Model) : 3.0528 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2821 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7884 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 17.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 2.4E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.188E+005 Log Koc: 5.075 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 = 3.312 (BCF = 2051) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 4.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.555E+011 hours (1.064E+010 days) Half-Life from Model Lake : 2.787E+012 hours (1.161E+011 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 1.56e-005 1.28 1000 Water 5.29 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.79e+003 hr
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