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Methyl 2-bromo-3-(4-fluorophenyl)propanoate
COC(=O)C(Cc1ccc(cc1)F)Br
InChI=1S/C10H10BrFO2/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3
FNDLRZYMJAWLGJ-UHFFFAOYSA-N
CSID:13796101, http://www.chemspider.com/Chemical-Structure.13796101.html (accessed 17:53, Jul 3, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.74 (Adapted Stein & Brown method) Melting Pt (deg C): 51.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00398 (Modified Grain method) Subcooled liquid VP: 0.00701 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): 51.74 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.643E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -3.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0041 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3096 (weeks-months) Biowin4 (Primary Survey Model) : 3.6803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3202 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6181 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): 0.935 Pa (0.00701 mm Hg) Log Koa (Koawin est ): 7.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E-006 Octanol/air (Koa) model: 2.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000116 Mackay model : 0.000257 Octanol/air (Koa) model: 0.000208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7484 E-12 cm3/molecule-sec Half-Life = 2.853 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.242 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 691.8 Log Koc: 2.840 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.909E+000 L/mol-sec Kb Half-Life at pH 8: 2.757 days Kb Half-Life at pH 7: 27.573 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.643 (BCF = 43.92) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.53E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 375.6 hours (15.65 days) Half-Life from Model Lake : 4233 hours (176.4 days) Removal In Wastewater Treatment: Total removal: 6.18 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.91 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.48 68.5 1000 Water 18.9 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.47 8.1e+003 0 Persistence Time: 1.07e+003 hr
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