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3-(2-Bromo-4-fluorophenyl)propanoic acid
c1cc(c(cc1F)Br)CCC(=O)O
InChI=1S/C9H8BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
VHFQIJJCQTZKFK-UHFFFAOYSA-N
CSID:9098097, http://www.chemspider.com/Chemical-Structure.9098097.html (accessed 20:09, Jul 7, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.05 (Adapted Stein & Brown method) Melting Pt (deg C): 101.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000133 (Modified Grain method) Subcooled liquid VP: 0.000744 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): 79.8 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 498.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-008 atm-m3/mole Group Method: 1.02E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.418E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -5.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1630 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4000 (weeks-months) Biowin4 (Primary Survey Model) : 3.6683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3608 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6408 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): 0.0992 Pa (0.000744 mm Hg) Log Koa (Koawin est ): 9.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E-005 Octanol/air (Koa) model: 0.000527 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00109 Mackay model : 0.00241 Octanol/air (Koa) model: 0.0405 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4036 E-12 cm3/molecule-sec Half-Life = 2.429 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.3 Log Koc: 2.112 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.023E+004 hours (3759 days) Half-Life from Model Lake : 9.844E+005 hours (4.102E+004 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0713 58.3 1000 Water 12.1 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.662 8.1e+003 0 Persistence Time: 1.77e+003 hr
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