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1-Bromo-4-(2,2,2-trifluoroethyl)benzene
C1=CC(=CC=C1CC(F)(F)F)Br
InChI=1S/C8H6BrF3/c9-7-3-1-6(2-4-7)5-8(10,11)12/h1-4H,5H2
SYERREWLUUWURN-UHFFFAOYSA-N
CSID:8258482, http://www.chemspider.com/Chemical-Structure.8258482.html (accessed 05:20, Jun 13, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.54 (Adapted Stein & Brown method) Melting Pt (deg C): 3.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.606 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.375 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-002 atm-m3/mole Group Method: 8.88E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.546E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: 0.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0577 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9471 (months ) Biowin4 (Primary Survey Model) : 3.0064 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1971 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3326 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): 73.6 Pa (0.552 mm Hg) Log Koa (Koawin est ): 4.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-008 Octanol/air (Koa) model: 5.3E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.47E-006 Mackay model : 3.26E-006 Octanol/air (Koa) model: 4.24E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5617 E-12 cm3/molecule-sec Half-Life = 6.849 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 82.186 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.37E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3413 Log Koc: 3.533 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 = 2.640 (BCF = 436.1) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 0.00888 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.68 hours Half-Life from Model Lake : 148 hours (6.165 days) Removal In Wastewater Treatment: Total removal: 84.20 percent Total biodegradation: 0.20 percent Total sludge adsorption: 33.59 percent Total to Air: 50.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.71 164 1000 Water 8.48 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 5.76 1.3e+004 0 Persistence Time: 1.01e+003 hr
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