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2-Methyl-2-propanyl 2-(4-methoxybenzyl)-3-{[(4-methylphenyl)sulfonyl]oxy}butanoate
Cc1ccc(cc1)S(=O)(=O)OC(C)C(Cc2ccc(cc2)OC)C(=O)OC(C)(C)C
InChI=1S/C23H30O6S/c1-16-7-13-20(14-8-16)30(25,26)29-17(2)21(22(24)28-23(3,4)5)15-18-9-11-19(27-6)12-10-18/h7-14,17,21H,15H2,1-6H3
HBKDLCIVGZJPSI-UHFFFAOYSA-N
CSID:10000868, http://www.chemspider.com/Chemical-Structure.10000868.html (accessed 17:27, May 3, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.18 (Adapted Stein & Brown method) Melting Pt (deg C): 215.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-010 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.03867 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.839E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -8.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7722 Biowin2 (Non-Linear Model) : 0.9307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9591 (months ) Biowin4 (Primary Survey Model) : 3.2364 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0218 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1348 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): 2.71E-006 Pa (2.03E-008 mm Hg) Log Koa (Koawin est ): 14.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 32.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6507 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): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.469E+005 Log Koc: 5.167 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.240E-005 L/mol-sec Kb Half-Life at pH 8: 1771.708 years Kb Half-Life at pH 7: 1.772E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.523 (BCF = 3331) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 5.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.207E+007 hours (9.196E+005 days) Half-Life from Model Lake : 2.408E+008 hours (1.003E+007 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.00981 7.86 1000 Water 4.25 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 35.1 1.3e+004 0 Persistence Time: 4.09e+003 hr
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