Try beta.chemspider
4-Chloro-N-cyclohexyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
Cn1c(c(c(n1)C(F)(F)F)Cl)C(=O)NC2CCCCC2
InChI=1S/C12H15ClF3N3O/c1-19-9(8(13)10(18-19)12(14,15)16)11(20)17-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,17,20)
RAJUCTFLQHHGBF-UHFFFAOYSA-N
CSID:3956673, http://www.chemspider.com/Chemical-Structure.3956673.html (accessed 04:50, Jun 1, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.97 (Adapted Stein & Brown method) Melting Pt (deg C): 165.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-007 (Modified Grain method) Subcooled liquid VP: 8.81E-006 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): 2.131 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.043E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -7.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1074 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7410 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1666 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0871 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7743 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): 0.00117 Pa (8.81E-006 mm Hg) Log Koa (Koawin est ): 11.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00255 Octanol/air (Koa) model: 0.158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0845 Mackay model : 0.17 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2348 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.324 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 383.1 Log Koc: 2.583 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 = 2.639 (BCF = 435.8) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 8.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+006 hours (5.16E+004 days) Half-Life from Model Lake : 1.351E+007 hours (5.629E+005 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.00145 4.65 1000 Water 3.81 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 3.91 3.89e+004 0 Persistence Time: 8.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight