1-[(3,4-Dimethylphenyl)sulfonyl]-4-piperidinecarbohydrazide
Cc1ccc(cc1C)S(=O)(=O)N2CCC(CC2)C(=O)NN
InChI=1S/C14H21N3O3S/c1-10-3-4-13(9-11(10)2)21(19,20)17-7-5-12(6-8-17)14(18)16-15/h3-4,9,12H,5-8,15H2,1-2H3,(H,16,18)
WQOYKHIEROWZIN-UHFFFAOYSA-N
CSID:12723848, http://www.chemspider.com/Chemical-Structure.12723848.html (accessed 03:31, Apr 18, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.25 (Adapted Stein & Brown method) Melting Pt (deg C): 215.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-010 (Modified Grain method) Subcooled liquid VP: 1.8E-008 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): 1280 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7513e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.314E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -13.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7086 Biowin2 (Non-Linear Model) : 0.4356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3613 (weeks-months) Biowin4 (Primary Survey Model) : 3.2614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3883 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6344 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): 2.4E-006 Pa (1.8E-008 mm Hg) Log Koa (Koawin est ): 14.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25 Octanol/air (Koa) model: 43.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6362 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8039 Log Koc: 3.905 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 = 0.125 (BCF = 1.334) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.378E+011 hours (2.657E+010 days) Half-Life from Model Lake : 6.957E+012 hours (2.899E+011 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.47e-006 6.48 1000 Water 39.8 900 1000 Soil 60.1 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.07e+003 hr
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