Try beta.chemspider
Phenyl 5,6-dichloro-2-(trifluoromethyl)-1H-benzimidazole-1-carboxylate
c1ccc(cc1)OC(=O)n2c3cc(c(cc3nc2C(F)(F)F)Cl)Cl
InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H
ISVQSVPUDBVFFU-UHFFFAOYSA-N
CSID:24776, http://www.chemspider.com/Chemical-Structure.24776.html (accessed 06:53, Apr 26, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.99 (Adapted Stein & Brown method) Melting Pt (deg C): 191.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-008 (Modified Grain method) MP (exp database): 103 deg C Subcooled liquid VP: 3.3E-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): 0.5799 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.860E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -4.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1882 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4660 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7063 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2819 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4183 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): 4.4E-005 Pa (3.3E-007 mm Hg) Log Koa (Koawin est ): 8.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0682 Octanol/air (Koa) model: 0.000202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.711 Mackay model : 0.845 Octanol/air (Koa) model: 0.0159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3005 E-12 cm3/molecule-sec Half-Life = 3.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.824E+004 Log Koc: 4.451 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 = 2.795 (BCF = 623.2) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.03E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1103 hours (45.96 days) Half-Life from Model Lake : 1.219E+004 hours (508.1 days) Removal In Wastewater Treatment: Total removal: 58.13 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.57 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.189 77.8 1000 Water 4.66 4.32e+003 1000 Soil 87.3 8.64e+003 1000 Sediment 7.81 3.89e+004 0 Persistence Time: 6.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight