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4-(2-Methyl-2-propanyl)benzyl 3-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]benzoate
CC1Cc2ccccc2N1S(=O)(=O)c3cccc(c3)C(=O)OCc4ccc(cc4)C(C)(C)C
InChI=1S/C27H29NO4S/c1-19-16-21-8-5-6-11-25(21)28(19)33(30,31)24-10-7-9-22(17-24)26(29)32-18-20-12-14-23(15-13-20)27(2,3)4/h5-15,17,19H,16,18H2,1-4H3
QHNHLDWDZJDIKI-UHFFFAOYSA-N
CSID:3486849, http://www.chemspider.com/Chemical-Structure.3486849.html (accessed 10:28, May 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) = 8.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.54 (Adapted Stein & Brown method) Melting Pt (deg C): 246.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-012 (Modified Grain method) Subcooled liquid VP: 4.05E-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): 0.0001683 log Kow used: 8.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.872E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.03 (KowWin est) Log Kaw used: -6.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5718 Biowin2 (Non-Linear Model) : 0.3450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0279 (months ) Biowin4 (Primary Survey Model) : 3.1859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2544 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8794 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): 5.4E-008 Pa (4.05E-010 mm Hg) Log Koa (Koawin est ): 14.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 55.6 Octanol/air (Koa) model: 155 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 = 38.1759 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.362 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.192E+005 Log Koc: 5.792 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.489E+000 L/mol-sec Kb Half-Life at pH 8: 5.387 days Kb Half-Life at pH 7: 53.874 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.394 (BCF = 2475) log Kow used: 8.03 (estimated) Volatilization from Water: Henry LC: 4.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.045E+005 hours (1.269E+004 days) Half-Life from Model Lake : 3.322E+006 hours (1.384E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0466 6.72 1000 Water 1.35 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 65.6 1.3e+004 0 Persistence Time: 5e+003 hr
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