Try beta.chemspider
4-(4-Bromophenyl)butanoic acid
c1cc(ccc1CCCC(=O)O)Br
InChI=1S/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
AGIIMNQWNPUJPT-UHFFFAOYSA-N
CSID:221471, http://www.chemspider.com/Chemical-Structure.221471.html (accessed 03:10, May 15, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.02 (Adapted Stein & Brown method) Melting Pt (deg C): 108.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-005 (Modified Grain method) Subcooled liquid VP: 0.000315 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): 47.38 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 164.14 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 : 3.10E-008 atm-m3/mole Group Method: 5.11E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.247E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -5.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6488 Biowin2 (Non-Linear Model) : 0.2888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8157 (weeks ) Biowin4 (Primary Survey Model) : 3.6605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4129 Biowin6 (MITI Non-Linear Model): 0.3451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5713 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): 0.042 Pa (0.000315 mm Hg) Log Koa (Koawin est ): 9.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-005 Octanol/air (Koa) model: 0.000906 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00257 Mackay model : 0.00568 Octanol/air (Koa) model: 0.0676 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4389 E-12 cm3/molecule-sec Half-Life = 1.967 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.3 Log Koc: 2.159 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: 3.67 (estimated) Volatilization from Water: Henry LC: 5.11E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.786E+005 hours (7444 days) Half-Life from Model Lake : 1.949E+006 hours (8.121E+004 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.0852 47.2 1000 Water 16.2 360 1000 Soil 82.7 720 1000 Sediment 1.02 3.24e+003 0 Persistence Time: 773 hr
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