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N-[(4-Ethylphenyl)sulfonyl]-4-methyl-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzamide
CCc1ccc(cc1)S(=O)(=O)N(c2ccc3c(c2)c4c(o3)CCCC4)C(=O)c5ccc(cc5)C
InChI=1S/C28H27NO4S/c1-3-20-10-15-23(16-11-20)34(31,32)29(28(30)21-12-8-19(2)9-13-21)22-14-17-27-25(18-22)24-6-4-5-7-26(24)33-27/h8-18H,3-7H2,1-2H3
GNKNZWOMAIKAKE-UHFFFAOYSA-N
CSID:1420760, http://www.chemspider.com/Chemical-Structure.1420760.html (accessed 01:32, May 3, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.34 (Adapted Stein & Brown method) Melting Pt (deg C): 273.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-014 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 0.001722 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00079823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.853E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -7.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2841 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9942 (months ) Biowin4 (Primary Survey Model) : 3.0177 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5459 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4584 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): 1.57E-009 Pa (1.18E-011 mm Hg) Log Koa (Koawin est ): 14.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+003 Octanol/air (Koa) model: 45.6 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 = 324.3459 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.744 Min Ozone Reaction: OVERALL Ozone Rate Constant = 411.480011 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.010 Min 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 : 2.57E+005 Log Koc: 5.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.518 (BCF = 3.299e+004) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 7.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.607E+006 hours (6.695E+004 days) Half-Life from Model Lake : 1.753E+007 hours (7.303E+005 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.000661 0.0616 1000 Water 1.7 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.3 1.3e+004 0 Persistence Time: 4.47e+003 hr
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