ChemSpider 2D Image | N'-(3-Cyclohexylpropanoyl)-2-pyrazinecarbohydrazide | C14H20N4O2

N'-(3-Cyclohexylpropanoyl)-2-pyrazinecarbohydrazide

  • Molecular FormulaC14H20N4O2
  • Average mass276.334 Da
  • Monoisotopic mass276.158630 Da
  • ChemSpider ID659896

More details:

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

2-Pyrazinecarboxylic acid, 2-(3-cyclohexyl-1-oxopropyl)hydrazide [ACD/Index Name]
N'-(3-Cyclohexylpropanoyl)-2-pyrazincarbohydrazid [German] [ACD/IUPAC Name]
N'-(3-Cyclohexylpropanoyl)-2-pyrazinecarbohydrazide [ACD/IUPAC Name]
N'-(3-Cyclohexylpropanoyl)-2-pyrazinecarbohydrazide [French] [ACD/IUPAC Name]
3-CYCLOHEXYL-N`-(PYRAZINE-2-CARBONYL)PROPANEHYDRAZIDE
579441-47-7 [RN]
N'-(3-cyclohexylpropanoyl)pyrazine-2-carbohydrazide
Pyrazine-2-carboxylic acid N'-(3-cyclohexyl-propionyl)-hydrazide

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

MLS000588486 [DBID]
SMR000219907 [DBID]
ZINC00208208 [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: 529.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 274.0±28.2 °C
    Index of Refraction: 1.541
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.64
    ACD/KOC (pH 5.5): 87.70
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.33
    ACD/KOC (pH 7.4): 80.27
    Polar Surface Area: 84 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 237.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  852.8
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.415E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -11.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2484
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0412
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 12.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  2.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2270 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  681.7
      Log Koc:  2.834 

 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 = 0.467 (BCF = 2.934)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+010  hours   (4.916E+008 days)
    Half-Life from Model Lake : 1.287E+011  hours   (5.362E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       8.35e-005       9.43         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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