Try beta.chemspider
Methyl 2-{[4-({[2,3-dimethyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)benzoyl]amino}benzoate
Cc1cc(cc(c1C)S(=O)(=O)Nc2ccc(cc2)C(=O)Nc3ccccc3C(=O)OC)C(C)(C)C
InChI=1S/C27H30N2O5S/c1-17-15-20(27(3,4)5)16-24(18(17)2)35(32,33)29-21-13-11-19(12-14-21)25(30)28-23-10-8-7-9-22(23)26(31)34-6/h7-16,29H,1-6H3,(H,28,30)
CYSZYHXKKKGCOJ-UHFFFAOYSA-N
CSID:2863799, http://www.chemspider.com/Chemical-Structure.2863799.html (accessed 00:08, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.93 (Adapted Stein & Brown method) Melting Pt (deg C): 293.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-016 (Modified Grain method) Subcooled liquid VP: 8.29E-013 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): 0.0008678 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.345E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -13.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8218 Biowin2 (Non-Linear Model) : 0.8991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8303 (months ) Biowin4 (Primary Survey Model) : 3.2780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0546 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9103 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): 1.11E-010 Pa (8.29E-013 mm Hg) Log Koa (Koawin est ): 20.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+004 Octanol/air (Koa) model: 5.24E+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 = 46.8063 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.742 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 : 1.319E+005 Log Koc: 5.120 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.666 (BCF = 4.632e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 1.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217E+012 hours (5.07E+010 days) Half-Life from Model Lake : 1.328E+013 hours (5.531E+011 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00492 5.48 1000 Water 1.33 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 5.91e+003 hr
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