Try beta.chemspider
2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-2-oxoethyl 1-benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylate
Cc1cc(c(n1CC(F)(F)F)C)C(=O)COC(=O)c2c(nn(c2C)Cc3ccccc3)C
InChI=1S/C23H24F3N3O3/c1-14-10-19(16(3)28(14)13-23(24,25)26)20(30)12-32-22(31)21-15(2)27-29(17(21)4)11-18-8-6-5-7-9-18/h5-10H,11-13H2,1-4H3
RAPGOIJVMKPLQO-UHFFFAOYSA-N
CSID:1907562, http://www.chemspider.com/Chemical-Structure.1907562.html (accessed 20:08, Jul 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.30 (Adapted Stein & Brown method) Melting Pt (deg C): 211.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-010 (Modified Grain method) Subcooled liquid VP: 3.03E-008 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): 0.02992 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.159E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -9.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5419 Biowin2 (Non-Linear Model) : 0.2174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5377 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1528 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1808 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): 4.04E-006 Pa (3.03E-008 mm Hg) Log Koa (Koawin est ): 14.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.743 Octanol/air (Koa) model: 92.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.8893 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.159E+005 Log Koc: 5.064 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.710 (BCF = 512.5) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 2.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.76E+007 hours (2.4E+006 days) Half-Life from Model Lake : 6.284E+008 hours (2.618E+007 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.000966 1.34 1000 Water 2.02 4.32e+003 1000 Soil 69 8.64e+003 1000 Sediment 28.9 3.89e+004 0 Persistence Time: 1.05e+004 hr
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