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4-Bromo-2-methylphenol
Cc1cc(ccc1O)Br
InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
IWJGMJHAIUBWKT-UHFFFAOYSA-N
CSID:16011, http://www.chemspider.com/Chemical-Structure.16011.html (accessed 01:58, Jul 4, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.41 (Adapted Stein & Brown method) Melting Pt (deg C): 53.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0109 (Modified Grain method) MP (exp database): 64.7 deg C BP (exp database): 235 deg C Subcooled liquid VP: 0.0256 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): 584.7 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-007 atm-m3/mole Group Method: 2.94E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.588E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -4.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7186 Biowin2 (Non-Linear Model) : 0.5401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6314 (weeks-months) Biowin4 (Primary Survey Model) : 3.3955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4528 Biowin6 (MITI Non-Linear Model): 0.4463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2587 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): 3.41 Pa (0.0256 mm Hg) Log Koa (Koawin est ): 7.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E-007 Octanol/air (Koa) model: 2.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.17E-005 Mackay model : 7.03E-005 Octanol/air (Koa) model: 0.00174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9855 E-12 cm3/molecule-sec Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.709 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 717.6 Log Koc: 2.856 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 = 1.572 (BCF = 37.29) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 2.94E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2725 hours (113.5 days) Half-Life from Model Lake : 2.984E+004 hours (1243 days) Removal In Wastewater Treatment: Total removal: 5.30 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.571 21.4 1000 Water 18.1 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.369 8.1e+003 0 Persistence Time: 1.14e+003 hr
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