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3,4-Difluoro-1H-pyrrole
Fc1cncc1F
InChI=1S/C4H3F2N/c5-3-1-7-2-4(3)6/h1-2,7H
BMJOPWQYDZAFDZ-UHFFFAOYSA-N
CSID:9979355, http://www.chemspider.com/Chemical-Structure.9979355.html (accessed 15:12, Apr 26, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 115.59 (Adapted Stein & Brown method) Melting Pt (deg C): -34.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9247 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-005 atm-m3/mole Group Method: 6.14E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.787E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -3.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9215 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1575 (months ) Biowin4 (Primary Survey Model) : 3.7259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4567 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6452 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): 2.37E+003 Pa (17.8 mm Hg) Log Koa (Koawin est ): 4.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-009 Octanol/air (Koa) model: 9.23E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.57E-008 Mackay model : 1.01E-007 Octanol/air (Koa) model: 7.38E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.5085 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.2 Log Koc: 2.381 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 = 0.285 (BCF = 1.929) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 10.72 hours Half-Life from Model Lake : 202 hours (8.418 days) Removal In Wastewater Treatment: Total removal: 5.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 3.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.917 5.52 1000 Water 48.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 481 hr
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