Try beta.chemspider
[5-Hydroxy-1-(2-methyl-2-propanyl)-1H-pyrazol-4-yl][4'-methoxy-2-methyl-6-(methylsulfonyl)-3-biphenylyl]methanone
Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C
InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3
AVFXBZIGDFPGBY-UHFFFAOYSA-N
CSID:13578325, http://www.chemspider.com/Chemical-Structure.13578325.html (accessed 14:38, May 21, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.00 (Adapted Stein & Brown method) Melting Pt (deg C): 258.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-014 (Modified Grain method) Subcooled liquid VP: 6.6E-012 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): 0.3177 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.409E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -15.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6622 Biowin2 (Non-Linear Model) : 0.1522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9100 (months ) Biowin4 (Primary Survey Model) : 3.0819 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0585 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0689 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): 8.8E-010 Pa (6.6E-012 mm Hg) Log Koa (Koawin est ): 19.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E+003 Octanol/air (Koa) model: 1.67E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1857 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.398 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.553E+004 Log Koc: 4.407 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 = 1.813 (BCF = 64.95) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 8.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.536E+014 hours (6.399E+012 days) Half-Life from Model Lake : 1.675E+015 hours (6.981E+013 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 8.6e-006 8.8 1000 Water 7.97 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.54 1.3e+004 0 Persistence Time: 3.03e+003 hr
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