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Ethyl [2-(4-bromophenyl)-1-hydroxy-2-oxoethyl]carbamate
CCOC(=O)NC(C(=O)c1ccc(cc1)Br)O
InChI=1S/C11H12BrNO4/c1-2-17-11(16)13-10(15)9(14)7-3-5-8(12)6-4-7/h3-6,10,15H,2H2,1H3,(H,13,16)
VFSDOVTVMCYCKD-UHFFFAOYSA-N
CSID:2346487, http://www.chemspider.com/Chemical-Structure.2346487.html (accessed 01:39, May 16, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.46 (Adapted Stein & Brown method) Melting Pt (deg C): 138.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-008 (Modified Grain method) Subcooled liquid VP: 7.88E-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): 106.2 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4596e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.145E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -7.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7385 Biowin2 (Non-Linear Model) : 0.2167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4863 (weeks-months) Biowin4 (Primary Survey Model) : 3.5592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2475 Biowin6 (MITI Non-Linear Model): 0.1669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0242 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): 0.000105 Pa (7.88E-007 mm Hg) Log Koa (Koawin est ): 10.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0286 Octanol/air (Koa) model: 0.00397 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.508 Mackay model : 0.696 Octanol/air (Koa) model: 0.241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.8032 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.342E-005 L/mol-sec Kb Half-Life at pH 8: 411.142 years Kb Half-Life at pH 7: 4111.421 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.341 (BCF = 0.456) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 3.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.678E+006 hours (1.116E+005 days) Half-Life from Model Lake : 2.922E+007 hours (1.217E+006 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.00686 5.48 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 1.58e+003 hr
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