Try beta.chemspider
2-Chloro-5-(trifluoromethyl)benzonitrile
c1cc(c(cc1C(F)(F)F)C#N)Cl
InChI=1S/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
LCISFYAQKHOWBP-UHFFFAOYSA-N
CSID:60924, http://www.chemspider.com/Chemical-Structure.60924.html (accessed 13:53, Aug 7, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.45 (Adapted Stein & Brown method) Melting Pt (deg C): 38.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0602 (Modified Grain method) Subcooled liquid VP: 0.0797 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): 45.65 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.567E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -1.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2538 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9430 (months ) Biowin4 (Primary Survey Model) : 3.0462 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2552 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1475 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): 10.6 Pa (0.0797 mm Hg) Log Koa (Koawin est ): 5.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E-007 Octanol/air (Koa) model: 2.53E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.02E-005 Mackay model : 2.26E-005 Octanol/air (Koa) model: 2.02E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0487 E-12 cm3/molecule-sec Half-Life = 219.716 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1158 Log Koc: 3.064 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 = 1.724 (BCF = 52.91) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 0.000335 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.969 hours Half-Life from Model Lake : 163.5 hours (6.813 days) Removal In Wastewater Treatment: Total removal: 19.24 percent Total biodegradation: 0.12 percent Total sludge adsorption: 6.56 percent Total to Air: 12.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.2 5.27e+003 1000 Water 11 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 0.396 1.3e+004 0 Persistence Time: 1.12e+003 hr
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