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3-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]pentanenitrile
CCC(CC#N)n1ccc(n1)C(F)(F)F
InChI=1S/C9H10F3N3/c1-2-7(3-5-13)15-6-4-8(14-15)9(10,11)12/h4,6-7H,2-3H2,1H3
SYQUIQNTSNOQLF-UHFFFAOYSA-N
CSID:21266184, http://www.chemspider.com/Chemical-Structure.21266184.html (accessed 03:47, Jul 4, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.97 (Adapted Stein & Brown method) Melting Pt (deg C): 65.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00375 (Modified Grain method) Subcooled liquid VP: 0.00899 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): 386 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 608.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.776E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -4.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4307 Biowin2 (Non-Linear Model) : 0.2495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1239 (months ) Biowin4 (Primary Survey Model) : 3.1948 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2548 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4518 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): 1.2 Pa (0.00899 mm Hg) Log Koa (Koawin est ): 6.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-006 Octanol/air (Koa) model: 8.83E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.04E-005 Mackay model : 0.0002 Octanol/air (Koa) model: 7.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0568 E-12 cm3/molecule-sec Half-Life = 1.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.172 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 447.3 Log Koc: 2.651 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 = 0.833 (BCF = 6.805) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 6.64E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1301 hours (54.21 days) Half-Life from Model Lake : 1.432E+004 hours (596.5 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.844 28.3 1000 Water 29.8 1.44e+003 1000 Soil 69.2 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 1.11e+003 hr
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