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Methyl 2-(4-bromophenyl)-2-methylpropanoate
CC(C)(c1ccc(cc1)Br)C(=O)OC
InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
JTYDXPPFLQSEAQ-UHFFFAOYSA-N
CSID:2885105, http://www.chemspider.com/Chemical-Structure.2885105.html (accessed 07:21, Apr 25, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.54 (Adapted Stein & Brown method) Melting Pt (deg C): 66.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00233 (Modified Grain method) Subcooled liquid VP: 0.00574 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): 11.3 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.94E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.976E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -3.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5050 Biowin2 (Non-Linear Model) : 0.5090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4230 (weeks-months) Biowin4 (Primary Survey Model) : 3.3988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5594 Biowin6 (MITI Non-Linear Model): 0.4972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0533 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): 0.765 Pa (0.00574 mm Hg) Log Koa (Koawin est ): 7.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E-006 Octanol/air (Koa) model: 4.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000142 Mackay model : 0.000313 Octanol/air (Koa) model: 0.000334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0247 E-12 cm3/molecule-sec Half-Life = 5.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 575.9 Log Koc: 2.760 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.258 (BCF = 181.3) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 9.94E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 96.09 hours (4.004 days) Half-Life from Model Lake : 1183 hours (49.28 days) Removal In Wastewater Treatment: Total removal: 23.70 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.01 percent Total to Air: 0.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.96 127 1000 Water 16.7 900 1000 Soil 78.6 1.8e+003 1000 Sediment 2.7 8.1e+003 0 Persistence Time: 1.11e+003 hr
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