ChemSpider 2D Image | N',1-Bis[(4-methylphenyl)sulfonyl]-4-piperidinecarbohydrazide | C20H25N3O5S2

N',1-Bis[(4-methylphenyl)sulfonyl]-4-piperidinecarbohydrazide

  • Molecular FormulaC20H25N3O5S2
  • Average mass451.560 Da
  • Monoisotopic mass451.123566 Da
  • ChemSpider ID1214628

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Piperidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-, 2-[(4-methylphenyl)sulfonyl]hydrazide [ACD/Index Name]
N',1-Bis[(4-methylphenyl)sulfonyl]-4-piperidincarbohydrazid [German] [ACD/IUPAC Name]
N',1-Bis[(4-methylphenyl)sulfonyl]-4-piperidinecarbohydrazide [ACD/IUPAC Name]
N',1-Bis[(4-méthylphényl)sulfonyl]-4-pipéridinecarbohydrazide [French] [ACD/IUPAC Name]
478030-19-2 [RN]
4-METHYL-N'-((1-((4-METHYLPHENYL)SULFONYL)-4-PIPERIDINYL)CARBONYL)BENZENESULFONOHYDRAZIDE
4-methyl-N'-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)benzenesulfonohydrazide
MFCD02186307 [MDL number]
N',1-bis(4-methylbenzenesulfonyl)piperidine-4-carbohydrazide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000331276 [DBID]
SMR000168767 [DBID]
ZINC01384018 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.603
    Molar Refractivity: 115.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 38.19
    ACD/KOC (pH 5.5): 471.26
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 26.72
    ACD/KOC (pH 7.4): 329.76
    Polar Surface Area: 129 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 335.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-015  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  9.746
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -14.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6419
   Biowin2 (Non-Linear Model)     :   0.0954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0516  (months      )
   Biowin4 (Primary Survey Model) :   3.0592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7642
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1115
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 16.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  1.07E+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 =  40.4787 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.171 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    :  1.806E+005
      Log Koc:  5.257 

 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 = 1.261 (BCF = 18.22)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.252E+012  hours   (2.605E+011 days)
    Half-Life from Model Lake :  6.82E+013  hours   (2.842E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00142         6.34         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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