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2-Methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile
Cc1cc(nn1CC(C)C#N)C(F)(F)F
InChI=1S/C9H10F3N3/c1-6(4-13)5-15-7(2)3-8(14-15)9(10,11)12/h3,6H,5H2,1-2H3
SXUUAABURDIPCI-UHFFFAOYSA-N
CSID:12551372, http://www.chemspider.com/Chemical-Structure.12551372.html (accessed 02:54, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.96 (Adapted Stein & Brown method) Melting Pt (deg C): 68.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00349 (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): 345.6 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 625.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.886E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -4.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4854 Biowin2 (Non-Linear Model) : 0.3719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0490 (months ) Biowin4 (Primary Survey Model) : 3.1262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2386 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1494 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 ): 6.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-006 Octanol/air (Koa) model: 1.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.04E-005 Mackay model : 0.0002 Octanol/air (Koa) model: 9.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1275 E-12 cm3/molecule-sec Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.959 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 : 374.9 Log Koc: 2.574 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 = 0.876 (BCF = 7.518) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 5.52E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1565 hours (65.19 days) Half-Life from Model Lake : 1.719E+004 hours (716.4 days) Removal In Wastewater Treatment: Total removal: 2.32 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.547 15.9 1000 Water 28.7 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 1.13e+003 hr
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