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4-{Benzoyl[(4-isopropylphenyl)sulfonyl]amino}phenyl benzoate
CC(C)c1ccc(cc1)S(=O)(=O)N(c2ccc(cc2)OC(=O)c3ccccc3)C(=O)c4ccccc4
InChI=1S/C29H25NO5S/c1-21(2)22-13-19-27(20-14-22)36(33,34)30(28(31)23-9-5-3-6-10-23)25-15-17-26(18-16-25)35-29(32)24-11-7-4-8-12-24/h3-21H,1-2H3
SBRVWRBMEJCSFU-UHFFFAOYSA-N
CSID:1284642, http://www.chemspider.com/Chemical-Structure.1284642.html (accessed 00:51, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.07 (Adapted Stein & Brown method) Melting Pt (deg C): 284.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-015 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 0.00497 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.920E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -9.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9947 Biowin2 (Non-Linear Model) : 0.9848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2045 (months ) Biowin4 (Primary Survey Model) : 3.2972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2914 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5140 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): 3.72E-010 Pa (2.79E-012 mm Hg) Log Koa (Koawin est ): 15.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E+003 Octanol/air (Koa) model: 1.02E+003 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 = 15.9386 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.053 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 : 4.165E+005 Log Koc: 5.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.624E-001 L/mol-sec Kb Half-Life at pH 8: 9.302 days Kb Half-Life at pH 7: 93.021 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.954 (BCF = 8986) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 6.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.026E+008 hours (8.441E+006 days) Half-Life from Model Lake : 2.21E+009 hours (9.208E+007 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.0916 16.1 1000 Water 2.64 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 55 1.3e+004 0 Persistence Time: 4.35e+003 hr
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