1,3-Difluorobenzene
c1cc(cc(c1)F)F
InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
UEMGWPRHOOEKTA-UHFFFAOYSA-N
CSID:21111806, http://www.chemspider.com/Chemical-Structure.21111806.html (accessed 13:15, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.39 Log Kow (Exper. database match) = 2.21 Exper. Ref: Dunn,WJ et al. (1983) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 91.11 (Adapted Stein & Brown method) Melting Pt (deg C): -68.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 78.2 (Mean VP of Antoine & Grain methods) MP (exp database): -69 deg C BP (exp database): 82.6 deg C VP (exp database): 8.28E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1366 log Kow used: 2.21 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1140 mg/L (25 deg C) Exper. Ref: EPA Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1475.2 mg/L Wat Sol (Exper. database match) = 1140.00 Exper. Ref: EPA ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-003 atm-m3/mole Group Method: 4.25E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.595E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (exp database) Log Kaw used: -0.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9268 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1332 (months ) Biowin4 (Primary Survey Model) : 3.7100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4403 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 1.1E+004 Pa (82.8 mm Hg) Log Koa (Koawin est ): 2.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E-010 Octanol/air (Koa) model: 1.33E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.82E-009 Mackay model : 2.17E-008 Octanol/air (Koa) model: 1.06E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0594 E-12 cm3/molecule-sec Half-Life = 3.496 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.953 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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 = 1.002 (BCF = 10.04) log Kow used: 2.21 (expkow database) Volatilization from Water: Henry LC: 0.0425 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.105 hours Half-Life from Model Lake : 101.6 hours (4.234 days) Removal In Wastewater Treatment: Total removal: 94.30 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.73 percent Total to Air: 93.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 35 83.9 1000 Water 61.5 1.44e+003 1000 Soil 3.15 2.88e+003 1000 Sediment 0.323 1.3e+004 0 Persistence Time: 137 hr
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