ChemSpider 2D Image | 4-Butyl-N'-tridecanoylcyclohexanecarbohydrazide | C24H46N2O2

4-Butyl-N'-tridecanoylcyclohexanecarbohydrazide

  • Molecular FormulaC24H46N2O2
  • Average mass394.634 Da
  • Monoisotopic mass394.355927 Da
  • ChemSpider ID3144303

More details:

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

4-Butyl-N'-tridecanoylcyclohexancarbohydrazid [German] [ACD/IUPAC Name]
4-Butyl-N'-tridecanoylcyclohexanecarbohydrazide [ACD/IUPAC Name]
4-Butyl-N'-tridecanoylcyclohexanecarbohydrazide [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-butyl-, 2-(1-oxotridecyl)hydrazide [ACD/Index Name]
319490-07-8 [RN]
4-Butyl-cyclohexanecarboxylic acid N'-tridecanoyl-hydrazide
4-BUTYL-N`-TRIDECANOYLCYCLOHEXANE-1-CARBOHYDRAZIDE
4-butyl-N'-tridecanoylcyclohexane-1-carbohydrazide

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 557.9±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 140.9±21.1 °C
    Index of Refraction: 1.474
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 8.70
    ACD/LogD (pH 5.5): 7.48
    ACD/BCF (pH 5.5): 285977.09
    ACD/KOC (pH 5.5): 280037.09
    ACD/LogD (pH 7.4): 7.48
    ACD/BCF (pH 7.4): 285953.25
    ACD/KOC (pH 7.4): 280013.72
    Polar Surface Area: 58 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 421.1±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.27E-010 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):  0.0005065
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -5.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.7488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9237  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8165  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  4.36E-008 Pa (3.27E-010 mm Hg)
  Log Koa (Koawin est  ): 13.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.8 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7029 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.531 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    :  1.856E+006
      Log Koc:  6.269 

 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 = 1.968 (BCF = 92.89)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.801E+004  hours   (1584 days)
    Half-Life from Model Lake : 4.148E+005  hours   (1.729E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.145           5.06         1000       
   Water     3.66            360          1000       
   Soil      30.6            720          1000       
   Sediment  65.6            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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