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5-Bromo-2-ethoxy-1,3-difluorobenzene
Fc1cc(Br)cc(F)c1OCC
InChI=1S/C8H7BrF2O/c1-2-12-8-6(10)3-5(9)4-7(8)11/h3-4H,2H2,1H3
NDUBLGNFIPJKSL-UHFFFAOYSA-N
CSID:10693573, http://www.chemspider.com/Chemical-Structure.10693573.html (accessed 02:19, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.96 (Adapted Stein & Brown method) Melting Pt (deg C): 25.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.154 (Modified Grain method) Subcooled liquid VP: 0.157 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): 14.2 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-004 atm-m3/mole Group Method: 1.94E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.383E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -2.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9637 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6673 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4563 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4700 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7697 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): 20.9 Pa (0.157 mm Hg) Log Koa (Koawin est ): 5.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-007 Octanol/air (Koa) model: 1.89E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-006 Mackay model : 1.15E-005 Octanol/air (Koa) model: 1.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8393 E-12 cm3/molecule-sec Half-Life = 1.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 961.7 Log Koc: 2.983 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 = 2.269 (BCF = 185.8) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 0.0194 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.618 hours Half-Life from Model Lake : 146.7 hours (6.114 days) Removal In Wastewater Treatment: Total removal: 89.69 percent Total biodegradation: 0.08 percent Total sludge adsorption: 14.91 percent Total to Air: 74.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.51 32.7 1000 Water 21.5 4.32e+003 1000 Soil 65.6 8.64e+003 1000 Sediment 6.34 3.89e+004 0 Persistence Time: 429 hr
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