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4-{2-[(4-Methylphenyl)sulfonyl]hydrazino}-4-oxo-N-phenylbutanamide
Cc1ccc(cc1)S(=O)(=O)NNC(=O)CCC(=O)Nc2ccccc2
InChI=1S/C17H19N3O4S/c1-13-7-9-15(10-8-13)25(23,24)20-19-17(22)12-11-16(21)18-14-5-3-2-4-6-14/h2-10,20H,11-12H2,1H3,(H,18,21)(H,19,22)
DAPZHCPULDGSNP-UHFFFAOYSA-N
CSID:1403125, http://www.chemspider.com/Chemical-Structure.1403125.html (accessed 23:23, Jun 15, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.03 (Adapted Stein & Brown method) Melting Pt (deg C): 271.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-014 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 447.8 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4265.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.409E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9684 Biowin2 (Non-Linear Model) : 0.9500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2934 (weeks-months) Biowin4 (Primary Survey Model) : 3.4681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3952 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6923 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-009 Pa (1.63E-011 mm Hg) Log Koa (Koawin est ): 14.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+003 Octanol/air (Koa) model: 96.2 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 = 24.6047 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.217 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 : 4294 Log Koc: 3.633 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 = 0.266 (BCF = 1.847) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+012 hours (4.178E+010 days) Half-Life from Model Lake : 1.094E+013 hours (4.558E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00141 10.4 1000 Water 37.3 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.11e+003 hr
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