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Methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate
CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
VXTGHWHFYNYFFV-UHFFFAOYSA-N
CSID:75767, http://www.chemspider.com/Chemical-Structure.75767.html (accessed 20:30, 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) = 0.97 Log Kow (Exper. database match) = 1.27 Exper. Ref: Takacs-Novak et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.55 (Adapted Stein & Brown method) Melting Pt (deg C): 218.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.24E-008 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): 1296 log Kow used: 1.27 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.028E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (exp database) Log Kaw used: -15.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6932 Biowin2 (Non-Linear Model) : 0.5058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5308 (weeks-months) Biowin4 (Primary Survey Model) : 3.6355 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0440 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4426 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): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 16.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 2.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.0086 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.5 Log Koc: 2.591 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.278 (BCF = 1.896) log Kow used: 1.27 (expkow database) Volatilization from Water: Henry LC: 4.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.037E+014 hours (8.489E+012 days) Half-Life from Model Lake : 2.223E+015 hours (9.261E+013 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 6.11e-009 2.19 1000 Water 37 900 1000 Soil 62.9 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.12e+003 hr
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