Try beta.chemspider
1-Phenyl-2-[(phenylsulfonyl)amino]ethyl 2-(4-methylbenzoyl)benzoate
Cc1ccc(cc1)C(=O)c2ccccc2C(=O)OC(CNS(=O)(=O)c3ccccc3)c4ccccc4
InChI=1S/C29H25NO5S/c1-21-16-18-23(19-17-21)28(31)25-14-8-9-15-26(25)29(32)35-27(22-10-4-2-5-11-22)20-30-36(33,34)24-12-6-3-7-13-24/h2-19,27,30H,20H2,1H3
BJBHGAUQMNXKDP-UHFFFAOYSA-N
CSID:10887141, http://www.chemspider.com/Chemical-Structure.10887141.html (accessed 01:49, Jul 6, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.71 (Adapted Stein & Brown method) Melting Pt (deg C): 279.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-015 (Modified Grain method) Subcooled liquid VP: 5.58E-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): 0.01059 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.382E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -12.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0016 Biowin2 (Non-Linear Model) : 0.9763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1821 (months ) Biowin4 (Primary Survey Model) : 3.2749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0836 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9780 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): 7.44E-010 Pa (5.58E-012 mm Hg) Log Koa (Koawin est ): 17.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E+003 Octanol/air (Koa) model: 1.48E+005 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 = 25.0702 E-12 cm3/molecule-sec Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.120 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 : 1.849E+006 Log Koc: 6.267 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.926E-002 L/mol-sec Kb Half-Life at pH 8: 1.140 years Kb Half-Life at pH 7: 11.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.817 (BCF = 656.4) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 1.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.036E+010 hours (2.932E+009 days) Half-Life from Model Lake : 7.675E+011 hours (3.198E+010 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.0146 10.2 1000 Water 3.54 1.44e+003 1000 Soil 55.7 2.88e+003 1000 Sediment 40.8 1.3e+004 0 Persistence Time: 4.39e+003 hr
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