ChemSpider 2D Image | 1-Benzyl-N'-(mesitylsulfonyl)-4-piperidinecarbohydrazide | C22H29N3O3S

1-Benzyl-N'-(mesitylsulfonyl)-4-piperidinecarbohydrazide

  • Molecular FormulaC22H29N3O3S
  • Average mass415.549 Da
  • Monoisotopic mass415.192963 Da
  • ChemSpider ID1222719

More details:

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

1-(phenylmethyl)-N'-(2,4,6-trimethylphenyl)sulfonyl-4-piperidinecarbohydrazide
1-Benzyl-N'-(mesitylsulfonyl)-4-piperidincarbohydrazid [German] [ACD/IUPAC Name]
1-Benzyl-N'-(mesitylsulfonyl)-4-piperidinecarbohydrazide [ACD/IUPAC Name]
1-Benzyl-N'-(mésitylsulfonyl)-4-pipéridinecarbohydrazide [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(phenylmethyl)-, 2-[(2,4,6-trimethylphenyl)sulfonyl]hydrazide [ACD/Index Name]
1-benzyl-N'-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carbohydrazide
478064-40-3 [RN]
MFCD02570818 [MDL number]
N'-[(1-benzyl-4-piperidinyl)carbonyl]-2,4,6-trimethylbenzenesulfonohydrazide

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

MLS000331300 [DBID]
SMR000168809 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 115.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 10.53
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 50.49
    ACD/KOC (pH 7.4): 364.62
    Polar Surface Area: 87 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 343.2±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  1.414
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.220E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -13.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6366
   Biowin2 (Non-Linear Model)     :   0.1701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8235  (months      )
   Biowin4 (Primary Survey Model) :   2.7595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7644
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2519
 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):  7.05E-009 Pa (5.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  1.17E+005 
   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 = 125.3863 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 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    :  7.168E+005
      Log Koc:  5.855 

 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 = 2.220 (BCF = 166.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.765E+012  hours   (1.569E+011 days)
    Half-Life from Model Lake : 4.107E+013  hours   (1.711E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       4.53e-005       2.05         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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