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N-(2,6-Diethylphenyl)-3-{4-[(2-methyl-2-propanyl)sulfamoyl]phenyl}propanamide
CCc1cccc(c1NC(=O)CCc2ccc(cc2)S(=O)(=O)NC(C)(C)C)CC
InChI=1S/C23H32N2O3S/c1-6-18-9-8-10-19(7-2)22(18)24-21(26)16-13-17-11-14-20(15-12-17)29(27,28)25-23(3,4)5/h8-12,14-15,25H,6-7,13,16H2,1-5H3,(H,24,26)
KGGUMOJNURZTFW-UHFFFAOYSA-N
CSID:870733, http://www.chemspider.com/Chemical-Structure.870733.html (accessed 15:54, May 20, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.82 (Adapted Stein & Brown method) Melting Pt (deg C): 253.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-013 (Modified Grain method) Subcooled liquid VP: 1.63E-010 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): 0.3774 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028441 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.727E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -10.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7395 Biowin2 (Non-Linear Model) : 0.4483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7877 (months ) Biowin4 (Primary Survey Model) : 3.0931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3910 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4713 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): 2.17E-008 Pa (1.63E-010 mm Hg) Log Koa (Koawin est ): 15.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 138 Octanol/air (Koa) model: 303 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 = 26.6742 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.812 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 : 1.649E+005 Log Koc: 5.217 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 = 2.732 (BCF = 539.3) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 5.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089E+009 hours (8.705E+007 days) Half-Life from Model Lake : 2.279E+010 hours (9.496E+008 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0203 9.62 1000 Water 8.15 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.33 1.3e+004 0 Persistence Time: 2.89e+003 hr
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