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2-Bromo-1-(3,4-dimethylphenyl)ethanone
Cc1ccc(cc1C)C(=O)CBr
InChI=1S/C10H11BrO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
LTCYMNSEASALNB-UHFFFAOYSA-N
CSID:2934758, http://www.chemspider.com/Chemical-Structure.2934758.html (accessed 09:19, Jul 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.15 (Adapted Stein & Brown method) Melting Pt (deg C): 71.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00165 (Modified Grain method) Subcooled liquid VP: 0.00451 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): 69.43 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-006 atm-m3/mole Group Method: 3.79E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.101E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -4.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7094 Biowin2 (Non-Linear Model) : 0.0187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5541 (weeks-months) Biowin4 (Primary Survey Model) : 3.3962 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4080 Biowin6 (MITI Non-Linear Model): 0.0872 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2006 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): 0.601 Pa (0.00451 mm Hg) Log Koa (Koawin est ): 7.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.99E-006 Octanol/air (Koa) model: 5.61E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00018 Mackay model : 0.000399 Octanol/air (Koa) model: 0.000449 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1564 E-12 cm3/molecule-sec Half-Life = 1.737 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 239 Log Koc: 2.378 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 = 0.856 (BCF = 7.178) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 3.79E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 234.3 hours (9.764 days) Half-Life from Model Lake : 2683 hours (111.8 days) Removal In Wastewater Treatment: Total removal: 6.94 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.60 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 41.7 1000 Water 18.8 900 1000 Soil 79.5 1.8e+003 1000 Sediment 0.547 8.1e+003 0 Persistence Time: 1.05e+003 hr
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