Try beta.chemspider
3-(4-Fluorophenyl)-3-oxopropanenitrile
c1cc(ccc1C(=O)CC#N)F
InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
LOJBBLDAJBJVBZ-UHFFFAOYSA-N
CSID:2063315, http://www.chemspider.com/Chemical-Structure.2063315.html (accessed 12:21, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.88 (Adapted Stein & Brown method) Melting Pt (deg C): 60.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0031 (Modified Grain method) Subcooled liquid VP: 0.0066 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): 4782 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28250 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.392E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -6.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1737 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3268 (weeks-months) Biowin4 (Primary Survey Model) : 3.5384 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5158 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0885 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): 0.88 Pa (0.0066 mm Hg) Log Koa (Koawin est ): 7.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E-006 Octanol/air (Koa) model: 1.36E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000123 Mackay model : 0.000273 Octanol/air (Koa) model: 0.00108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3596 E-12 cm3/molecule-sec Half-Life = 4.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 54.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.54 Log Koc: 1.704 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 = -0.750 (BCF = 0.1778) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 4.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.574E+005 hours (6560 days) Half-Life from Model Lake : 1.718E+006 hours (7.157E+004 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0607 109 1000 Water 40.4 900 1000 Soil 59.4 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight