Try beta.chemspider
4-Bromo-2-(difluoromethyl)thiophene
c1c(csc1C(F)F)Br
InChI=1S/C5H3BrF2S/c6-3-1-4(5(7)8)9-2-3/h1-2,5H
FPSAHMIQBUZQQQ-UHFFFAOYSA-N
CSID:2042117, http://www.chemspider.com/Chemical-Structure.2042117.html (accessed 16:11, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.27 (Adapted Stein & Brown method) Melting Pt (deg C): 16.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.747 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 91.55 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -0.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5358 Biowin2 (Non-Linear Model) : 0.1552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5924 (weeks-months) Biowin4 (Primary Survey Model) : 3.3869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2866 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6783 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): 90.5 Pa (0.679 mm Hg) Log Koa (Koawin est ): 3.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31E-008 Octanol/air (Koa) model: 1.36E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.2E-006 Mackay model : 2.65E-006 Octanol/air (Koa) model: 1.08E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2043 E-12 cm3/molecule-sec Half-Life = 1.724 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.92E-006 (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 = 1.655 (BCF = 45.18) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 0.00509 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.657 hours Half-Life from Model Lake : 140.5 hours (5.853 days) Removal In Wastewater Treatment: Total removal: 67.87 percent Total biodegradation: 0.06 percent Total sludge adsorption: 3.95 percent Total to Air: 63.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.2 41.4 1000 Water 30.6 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.797 8.1e+003 0 Persistence Time: 265 hr
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