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2-Methyl-2-propanyl [5-(benzyloxy)-2-bromophenyl]carbamate
CC(C)(C)OC(=O)Nc1cc(ccc1Br)OCc2ccccc2
InChI=1S/C18H20BrNO3/c1-18(2,3)23-17(21)20-16-11-14(9-10-15(16)19)22-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,20,21)
BZSHFDPWXSSQFF-UHFFFAOYSA-N
CSID:10274340, http://www.chemspider.com/Chemical-Structure.10274340.html (accessed 16:34, Jul 4, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.30 (Adapted Stein & Brown method) Melting Pt (deg C): 160.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method) Subcooled liquid VP: 2.81E-006 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): 0.04712 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.215E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -8.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6127 Biowin2 (Non-Linear Model) : 0.3303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9323 (months ) Biowin4 (Primary Survey Model) : 3.2707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0158 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1114 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): 0.000375 Pa (2.81E-006 mm Hg) Log Koa (Koawin est ): 14.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00801 Octanol/air (Koa) model: 38.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.224 Mackay model : 0.39 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.8847 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.880 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8672 Log Koc: 3.938 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.922E-004 L/mol-sec Kb Half-Life at pH 8: 75.161 years Kb Half-Life at pH 7: 751.609 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.760 (BCF = 5757) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 9.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+007 hours (4.881E+005 days) Half-Life from Model Lake : 1.278E+008 hours (5.325E+006 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.000366 1.76 1000 Water 2.99 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 43 1.3e+004 0 Persistence Time: 4.82e+003 hr
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