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2-(4-Chlorophenyl)-1-[(4-methylbenzyl)oxy]-6-nitro-1H-benzimidazole
Cc1ccc(cc1)COn2c3cc(ccc3nc2c4ccc(cc4)Cl)[N+](=O)[O-]
InChI=1S/C21H16ClN3O3/c1-14-2-4-15(5-3-14)13-28-24-20-12-18(25(26)27)10-11-19(20)23-21(24)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3
BCBYVCHAFOHBKM-UHFFFAOYSA-N
CSID:1218650, http://www.chemspider.com/Chemical-Structure.1218650.html (accessed 09:20, May 9, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.28 (Adapted Stein & Brown method) Melting Pt (deg C): 252.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-013 (Modified Grain method) Subcooled liquid VP: 1.68E-010 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): 0.01527 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.880E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1273 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8778 (months ) Biowin4 (Primary Survey Model) : 2.9373 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5648 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2091 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4009 E-12 cm3/molecule-sec Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.826 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.619E+006 Log Koc: 6.209 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 = 3.764 (BCF = 5801) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.88E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.18E+007 hours (2.575E+006 days) Half-Life from Model Lake : 6.742E+008 hours (2.809E+007 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0829 15.7 1000 Water 3.35 1.44e+003 1000 Soil 47.7 2.88e+003 1000 Sediment 48.9 1.3e+004 0 Persistence Time: 4.08e+003 hr
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