Try beta.chemspider
2-{[2-Chloro-6-(trifluoromethyl)phenyl]amino}-2-oxoethyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
Cc1c(c(n(n1)c2ccccc2)C)C(=O)OCC(=O)Nc3c(cccc3Cl)C(F)(F)F
InChI=1S/C21H17ClF3N3O3/c1-12-18(13(2)28(27-12)14-7-4-3-5-8-14)20(30)31-11-17(29)26-19-15(21(23,24)25)9-6-10-16(19)22/h3-10H,11H2,1-2H3,(H,26,29)
DGHXTAYZEWJVNI-UHFFFAOYSA-N
CSID:10915425, http://www.chemspider.com/Chemical-Structure.10915425.html (accessed 00:11, May 10, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.51 (Adapted Stein & Brown method) Melting Pt (deg C): 240.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-012 (Modified Grain method) Subcooled liquid VP: 7.81E-010 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): 0.5532 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.880E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -13.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4514 Biowin2 (Non-Linear Model) : 0.2029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4394 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0583 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0947 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2250 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): 1.04E-007 Pa (7.81E-010 mm Hg) Log Koa (Koawin est ): 17.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.8 Octanol/air (Koa) model: 1.49E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5088 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.092 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.309E+004 Log Koc: 4.520 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.382 (BCF = 241.2) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 4.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.096E+012 hours (1.29E+011 days) Half-Life from Model Lake : 3.377E+013 hours (1.407E+012 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.24e-006 6.18 1000 Water 4.05 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 8.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight