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2-(2,4-Dimethylphenoxy)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acetamide
Cc1ccc(c(c1)C)OCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)C
InChI=1S/C22H28N2O4S/c1-16-10-12-24(13-11-16)29(26,27)20-7-5-19(6-8-20)23-22(25)15-28-21-9-4-17(2)14-18(21)3/h4-9,14,16H,10-13,15H2,1-3H3,(H,23,25)
LGGGOUNUWRKCNW-UHFFFAOYSA-N
CSID:1647760, http://www.chemspider.com/Chemical-Structure.1647760.html (accessed 12:18, Apr 24, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.90 (Adapted Stein & Brown method) Melting Pt (deg C): 257.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-013 (Modified Grain method) Subcooled liquid VP: 9.44E-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): 0.05295 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.836E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -11.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0006 Biowin2 (Non-Linear Model) : 0.9604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0166 (months ) Biowin4 (Primary Survey Model) : 3.3923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0764 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4595 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): 1.26E-008 Pa (9.44E-011 mm Hg) Log Koa (Koawin est ): 16.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 238 Octanol/air (Koa) model: 1.46E+004 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 = 66.8108 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.921 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 : 3.596E+004 Log Koc: 4.556 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 = 3.501 (BCF = 3170) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004E+010 hours (4.184E+008 days) Half-Life from Model Lake : 1.095E+011 hours (4.564E+009 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.00564 3.84 1000 Water 4.35 1.44e+003 1000 Soil 61.1 2.88e+003 1000 Sediment 34.5 1.3e+004 0 Persistence Time: 4.04e+003 hr
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