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4-(5,6-Dimethyl-1H-benzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
Cc1cc2c(cc1C)n(cn2)c3c4c(c(sc4ncn3)C)C
InChI=1S/C17H16N4S/c1-9-5-13-14(6-10(9)2)21(8-20-13)16-15-11(3)12(4)22-17(15)19-7-18-16/h5-8H,1-4H3
XRWCDZRZKPXNSI-UHFFFAOYSA-N
CSID:613789, http://www.chemspider.com/Chemical-Structure.613789.html (accessed 23:22, Apr 25, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.34 (Adapted Stein & Brown method) Melting Pt (deg C): 221.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-011 (Modified Grain method) Subcooled liquid VP: 8.87E-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): 0.2523 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -11.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8194 Biowin2 (Non-Linear Model) : 0.7186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2182 (months ) Biowin4 (Primary Survey Model) : 3.1287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0066 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0327 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): 1.18E-006 Pa (8.87E-009 mm Hg) Log Koa (Koawin est ): 15.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54 Octanol/air (Koa) model: 1.43E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.03E+004 Log Koc: 4.308 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 = 2.481 (BCF = 302.7) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 5.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.81E+010 hours (7.542E+008 days) Half-Life from Model Lake : 1.975E+011 hours (8.228E+009 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 3.85e-005 1.28 1000 Water 8.32 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 2.96e+003 hr
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