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4-[4-(2-Methyl-2-propanyl)phenoxy]-N-[4-(2-pyridinylsulfamoyl)phenyl]butanamide
CC(C)(C)c1ccc(cc1)OCCCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
InChI=1S/C25H29N3O4S/c1-25(2,3)19-9-13-21(14-10-19)32-18-6-8-24(29)27-20-11-15-22(16-12-20)33(30,31)28-23-7-4-5-17-26-23/h4-5,7,9-17H,6,8,18H2,1-3H3,(H,26,28)(H,27,29)
AMGKBZYEXDNRIN-UHFFFAOYSA-N
CSID:1312642, http://www.chemspider.com/Chemical-Structure.1312642.html (accessed 16:50, May 23, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.66 (Adapted Stein & Brown method) Melting Pt (deg C): 284.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-015 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 0.02913 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.110E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -15.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5285 Biowin2 (Non-Linear Model) : 0.1138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6272 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0749 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5528 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): 3.81E-010 Pa (2.86E-012 mm Hg) Log Koa (Koawin est ): 20.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+003 Octanol/air (Koa) model: 2.09E+008 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 = 57.6673 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.226 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 : 6.365E+005 Log Koc: 5.804 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 = 3.445 (BCF = 2788) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 6.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.84E+014 hours (7.667E+012 days) Half-Life from Model Lake : 2.007E+015 hours (8.364E+013 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 5.62e-006 4.45 1000 Water 2.2 4.32e+003 1000 Soil 73.9 8.64e+003 1000 Sediment 23.9 3.89e+004 0 Persistence Time: 1.07e+004 hr
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