Try beta.chemspider
(2-Chlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanone
Cc1cc2c(cc1C)n(cn2)C(=O)c3ccccc3Cl
InChI=1S/C16H13ClN2O/c1-10-7-14-15(8-11(10)2)19(9-18-14)16(20)12-5-3-4-6-13(12)17/h3-9H,1-2H3
GHDPFLYHLKKCKV-UHFFFAOYSA-N
CSID:762769, http://www.chemspider.com/Chemical-Structure.762769.html (accessed 23:09, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.57 (Adapted Stein & Brown method) Melting Pt (deg C): 187.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-009 (Modified Grain method) Subcooled liquid VP: 3.78E-007 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): 2.442 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.163E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -5.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5389 Biowin2 (Non-Linear Model) : 0.1306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2136 (months ) Biowin4 (Primary Survey Model) : 3.1345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0116 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9777 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): 5.04E-005 Pa (3.78E-007 mm Hg) Log Koa (Koawin est ): 10.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0595 Octanol/air (Koa) model: 0.00561 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.683 Mackay model : 0.826 Octanol/air (Koa) model: 0.31 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.7303 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3547 Log Koc: 3.550 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 = 2.717 (BCF = 521.2) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 2.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.349E+004 hours (1396 days) Half-Life from Model Lake : 3.655E+005 hours (1.523E+004 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.0466 2.2 1000 Water 11.3 1.44e+003 1000 Soil 78.9 2.88e+003 1000 Sediment 9.73 1.3e+004 0 Persistence Time: 1.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight