Try beta.chemspider
2-(Difluoromethyl)-6-fluoropyridine
c1cc(nc(c1)F)C(F)F
InChI=1S/C6H4F3N/c7-5-3-1-2-4(10-5)6(8)9/h1-3,6H
TWYOANJAACUDQE-UHFFFAOYSA-N
CSID:19904091, http://www.chemspider.com/Chemical-Structure.19904091.html (accessed 16:23, May 5, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 121.81 (Adapted Stein & Brown method) Melting Pt (deg C): -30.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 14.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5385 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.176E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -2.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2870 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2530 (weeks-months) Biowin4 (Primary Survey Model) : 3.6302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3081 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2239 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): 1.8E+003 Pa (13.5 mm Hg) Log Koa (Koawin est ): 4.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-009 Octanol/air (Koa) model: 3.83E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-008 Mackay model : 1.33E-007 Octanol/air (Koa) model: 3.06E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4951 E-12 cm3/molecule-sec Half-Life = 21.602 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.68E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 264 Log Koc: 2.422 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 = 0.347 (BCF = 2.225) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 3.59E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.02 hours Half-Life from Model Lake : 331 hours (13.79 days) Removal In Wastewater Treatment: Total removal: 3.82 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 1.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.84 518 1000 Water 42.1 900 1000 Soil 49.9 1.8e+003 1000 Sediment 0.0994 8.1e+003 0 Persistence Time: 547 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight