{1-Benzyl-5-[(3,5-dichlorophenyl)sulfanyl]-4-isopropyl-1H-imidazol-2-yl}methyl carbamate
CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccccc2)Sc3cc(cc(c3)Cl)Cl
InChI=1S/C21H21Cl2N3O2S/c1-13(2)19-20(29-17-9-15(22)8-16(23)10-17)26(11-14-6-4-3-5-7-14)18(25-19)12-28-21(24)27/h3-10,13H,11-12H2,1-2H3,(H2,24,27)
PRTJAMWYDDFJSL-UHFFFAOYSA-N
CSID:416102, http://www.chemspider.com/Chemical-Structure.416102.html (accessed 21:04, Nov 30, 2023)
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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.87 (Adapted Stein & Brown method) Melting Pt (deg C): 250.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-013 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 0.003697 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.225E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -12.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4306 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6911 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9972 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7135 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7689 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): 2.92E-008 Pa (2.19E-010 mm Hg) Log Koa (Koawin est ): 18.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 103 Octanol/air (Koa) model: 9.12E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4575 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.234 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 : 9.701E+005 Log Koc: 5.987 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.367E-003 L/mol-sec Kb Half-Life at pH 8: 2.345 years Kb Half-Life at pH 7: 23.447 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.352 (BCF = 2.248e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 2.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.199E+010 hours (2.166E+009 days) Half-Life from Model Lake : 5.672E+011 hours (2.363E+010 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.000155 4.47 1000 Water 0.781 4.32e+003 1000 Soil 55.1 8.64e+003 1000 Sediment 44.2 3.89e+004 0 Persistence Time: 1.42e+004 hr
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