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1-(2-Fluorophenyl)cyclobutanecarbonitrile
c1ccc(c(c1)C2(CCC2)C#N)F
InChI=1S/C11H10FN/c12-10-5-2-1-4-9(10)11(8-13)6-3-7-11/h1-2,4-5H,3,6-7H2
NZABHBZCJSJJAF-UHFFFAOYSA-N
CSID:11594344, http://www.chemspider.com/Chemical-Structure.11594344.html (accessed 03:12, Jul 2, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.34 (Adapted Stein & Brown method) Melting Pt (deg C): 64.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00338 (Modified Grain method) Subcooled liquid VP: 0.00794 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): 84.41 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 281.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.231E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -3.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0228 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1105 (months ) Biowin4 (Primary Survey Model) : 3.3898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4396 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2399 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): 1.06 Pa (0.00794 mm Hg) Log Koa (Koawin est ): 6.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E-006 Octanol/air (Koa) model: 2.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000102 Mackay model : 0.000227 Octanol/air (Koa) model: 0.000166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1170 E-12 cm3/molecule-sec Half-Life = 2.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1747 Log Koc: 3.242 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 = 1.620 (BCF = 41.65) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 2.97E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 262.3 hours (10.93 days) Half-Life from Model Lake : 2972 hours (123.8 days) Removal In Wastewater Treatment: Total removal: 5.93 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.999 62.4 1000 Water 15.9 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.409 1.3e+004 0 Persistence Time: 1.55e+003 hr
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