Try beta.chemspider
2,6-Difluorobenzoyl chloride
c1cc(c(c(c1)F)C(=O)Cl)F
InChI=1S/C7H3ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3H
QRHUZEVERIHEPT-UHFFFAOYSA-N
CSID:78872, http://www.chemspider.com/Chemical-Structure.78872.html (accessed 09:23, Apr 24, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.60 (Adapted Stein & Brown method) Melting Pt (deg C): 12.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.575 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1544 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.651E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -2.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9565 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9951 (months ) Biowin4 (Primary Survey Model) : 3.6199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2463 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 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): 69.9 Pa (0.524 mm Hg) Log Koa (Koawin est ): 3.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E-008 Octanol/air (Koa) model: 2.32E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.55E-006 Mackay model : 3.44E-006 Octanol/air (Koa) model: 1.86E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7889 E-12 cm3/molecule-sec Half-Life = 3.835 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 46.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.49E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.9 Log Koc: 2.149 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 = 0.715 (BCF = 5.185) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 0.000179 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.702 hours Half-Life from Model Lake : 173.6 hours (7.234 days) Removal In Wastewater Treatment: Total removal: 10.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 8.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.62 92 1000 Water 35.1 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 462 hr
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