Try beta.chemspider
Cyclohexyl {[4-phenyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
c1ccc(cc1)n2c(nnc2SCC(=O)OC3CCCCC3)CNc4cccc(c4)C(F)(F)F
InChI=1S/C24H25F3N4O2S/c25-24(26,27)17-8-7-9-18(14-17)28-15-21-29-30-23(31(21)19-10-3-1-4-11-19)34-16-22(32)33-20-12-5-2-6-13-20/h1,3-4,7-11,14,20,28H,2,5-6,12-13,15-16H2
LRVJWLSNVYIMQV-UHFFFAOYSA-N
CSID:2389560, http://www.chemspider.com/Chemical-Structure.2389560.html (accessed 03:03, May 22, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.55 (Adapted Stein & Brown method) Melting Pt (deg C): 239.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-012 (Modified Grain method) Subcooled liquid VP: 9.31E-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): 0.006746 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.277E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -13.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0621 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6294 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9911 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3303 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4525 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): 1.24E-007 Pa (9.31E-010 mm Hg) Log Koa (Koawin est ): 19.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.2 Octanol/air (Koa) model: 1.44E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6486 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.931 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 : 1.356E+007 Log Koc: 7.132 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.958E-001 L/mol-sec Kb Half-Life at pH 8: 20.267 days Kb Half-Life at pH 7: 202.667 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.886 (BCF = 7693) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 3.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.404E+012 hours (1.418E+011 days) Half-Life from Model Lake : 3.713E+013 hours (1.547E+012 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 6.16e-007 7.86 1000 Water 1.24 4.32e+003 1000 Soil 61.3 8.64e+003 1000 Sediment 37.4 3.89e+004 0 Persistence Time: 1.29e+004 hr
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