ChemSpider 2D Image | 1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carbohydrazide | C14H21N3O3S

1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carbohydrazide

  • Molecular FormulaC14H21N3O3S
  • Average mass311.400 Da
  • Monoisotopic mass311.130371 Da
  • ChemSpider ID12723848

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

1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carbohydrazide
1-[(3,4-Dimethylphenyl)sulfonyl]-4-piperidincarbohydrazid [German] [ACD/IUPAC Name]
1-[(3,4-Dimethylphenyl)sulfonyl]-4-piperidinecarbohydrazide [ACD/IUPAC Name]
1-[(3,4-Diméthylphényl)sulfonyl]-4-pipéridinecarbohydrazide [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(3,4-dimethylphenyl)sulfonyl]-, hydrazide [ACD/Index Name]
898148-28-2 [RN]
1-((3,4-Dimethylphenyl)sulfonyl)piperidine-4-carbohydrazide
1-(3,4-Dimethyl-benzenesulfonyl)-piperidine-4-carboxylic acid hydrazide
1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide
1-[(3,4-Dimethylphenyl)sulfonyl]piperidine-4-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08097757 [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: 1.584
    Molar Refractivity: 81.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.90
    ACD/KOC (pH 5.5): 74.53
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.91
    ACD/KOC (pH 7.4): 74.81
    Polar Surface Area: 101 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 244.6±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) =  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

    Click to predict properties on the Chemicalize site


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