Try beta.chemspider
Benzyl 2-methyl-5-({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)-1-benzofuran-3-carboxylate
Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)C(C)(C)C)C(=O)OCc4ccccc4
InChI=1S/C27H27NO5S/c1-18-25(26(29)32-17-19-8-6-5-7-9-19)23-16-21(12-15-24(23)33-18)28-34(30,31)22-13-10-20(11-14-22)27(2,3)4/h5-16,28H,17H2,1-4H3
WTAVLQRVUMQOML-UHFFFAOYSA-N
CSID:1855176, http://www.chemspider.com/Chemical-Structure.1855176.html (accessed 00:43, May 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.24 (Adapted Stein & Brown method) Melting Pt (deg C): 261.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-013 (Modified Grain method) Subcooled liquid VP: 5.38E-011 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): 0.0007389 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00020927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.174E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: -8.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6932 Biowin2 (Non-Linear Model) : 0.7230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0190 (months ) Biowin4 (Primary Survey Model) : 3.1706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2117 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8711 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): 7.17E-009 Pa (5.38E-011 mm Hg) Log Koa (Koawin est ): 16.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 418 Octanol/air (Koa) model: 2.7E+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 = 115.8746 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 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 : 8.802E+006 Log Koc: 6.945 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.567 (BCF = 3.687e+004) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 3.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.808E+007 hours (1.587E+006 days) Half-Life from Model Lake : 4.154E+008 hours (1.731E+007 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0198 2.22 1000 Water 1.49 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight