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3-Methyl-4-[(4-methylphenyl)sulfanyl]-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl 3-methylbutanoate
Cc1ccc(cc1)Sc2c(nn(c2OC(=O)CC(C)C)C(C)(C)C)C
InChI=1S/C20H28N2O2S/c1-13(2)12-17(23)24-19-18(15(4)21-22(19)20(5,6)7)25-16-10-8-14(3)9-11-16/h8-11,13H,12H2,1-7H3
FGBDDWFSIXUIJC-UHFFFAOYSA-N
CSID:1612227, http://www.chemspider.com/Chemical-Structure.1612227.html (accessed 13:52, May 17, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.25 (Adapted Stein & Brown method) Melting Pt (deg C): 177.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-008 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.01994 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.018E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -5.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6755 Biowin2 (Non-Linear Model) : 0.8022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1809 (months ) Biowin4 (Primary Survey Model) : 3.2661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1675 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9893 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): 0.000152 Pa (1.14E-006 mm Hg) Log Koa (Koawin est ): 12.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0197 Octanol/air (Koa) model: 0.374 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.416 Mackay model : 0.612 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2606 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.19E+004 Log Koc: 4.504 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.821E-001 L/mol-sec Kb Half-Life at pH 8: 44.054 days Kb Half-Life at pH 7: 1.206 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.195 (BCF = 1.566e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 3.68E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.021E+004 hours (1259 days) Half-Life from Model Lake : 3.297E+005 hours (1.374E+004 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 0.035 4.65 1000 Water 2.04 1.44e+003 1000 Soil 37 2.88e+003 1000 Sediment 61 1.3e+004 0 Persistence Time: 4.55e+003 hr
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