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1-Bromo-4-chloro-2-fluoro-5-methoxybenzene
COC1=CC(=C(C=C1Cl)F)Br
InChI=1S/C7H5BrClFO/c1-11-7-2-4(8)6(10)3-5(7)9/h2-3H,1H3
KHRHCBZTZQFNDK-UHFFFAOYSA-N
CSID:8395870, http://www.chemspider.com/Chemical-Structure.8395870.html (accessed 19:30, May 21, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.81 (Adapted Stein & Brown method) Melting Pt (deg C): 38.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0539 (Modified Grain method) Subcooled liquid VP: 0.0708 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): 15.11 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-004 atm-m3/mole Group Method: 4.35E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.124E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -2.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3373 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8623 (months ) Biowin4 (Primary Survey Model) : 3.2740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4021 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3414 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): 9.44 Pa (0.0708 mm Hg) Log Koa (Koawin est ): 6.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E-007 Octanol/air (Koa) model: 3.52E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-005 Mackay model : 2.54E-005 Octanol/air (Koa) model: 2.82E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1637 E-12 cm3/molecule-sec Half-Life = 4.943 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 521.4 Log Koc: 2.717 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 = 2.233 (BCF = 170.9) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 0.00435 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.787 hours Half-Life from Model Lake : 149.3 hours (6.219 days) Removal In Wastewater Treatment: Total removal: 68.60 percent Total biodegradation: 0.13 percent Total sludge adsorption: 16.19 percent Total to Air: 52.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.73 119 1000 Water 11.1 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 2.08 1.3e+004 0 Persistence Time: 788 hr
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