ChemSpider 2D Image | 4-(2,2-Dimethylhydrazino)-6-methyl-1,1,3,3-cyclohexanetetracarbonitrile | C13H16N6

4-(2,2-Dimethylhydrazino)-6-methyl-1,1,3,3-cyclohexanetetracarbonitrile

  • Molecular FormulaC13H16N6
  • Average mass256.306 Da
  • Monoisotopic mass256.143646 Da
  • ChemSpider ID2976573

More details:

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

1,1,3,3-Cyclohexanetetracarbonitrile, 4-(2,2-dimethylhydrazinyl)-6-methyl- [ACD/Index Name]
4-(2,2-Dimethylhydrazino)-6-methyl-1,1,3,3-cyclohexanetetracarbonitrile [ACD/IUPAC Name]
4-(2,2-Diméthylhydrazino)-6-méthyl-1,1,3,3-cyclohexanetétracarbonitrile [French] [ACD/IUPAC Name]
4-(2,2-Dimethylhydrazino)-6-methyl-1,1,3,3-cyclohexantetracarbonitril [German] [ACD/IUPAC Name]
(4R,6S)-4-(2,2-dimethylhydrazinyl)-6-methylcyclohexane-1,1,3,3-tetracarbonitrile
152482-82-1 [RN]
4-(2,2-dimethylhydrazinyl)-6-methylcyclohexane-1,1,3,3-tetracarbonitrile
AC1MWC85
AGN-PC-0JY8NJ
AKOS022103605
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.4±32.9 °C
    Index of Refraction: 1.538
    Molar Refractivity: 67.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.83
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.17
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.66
    Polar Surface Area: 110 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 60.5±5.0 dyne/cm
    Molar Volume: 215.8±5.0 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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-009  (Modified Grain method)
    Subcooled liquid VP: 3.64E-007 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):  82.63
       log Kow used: 2.53 (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
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -18.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4857
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8790  (months      )
   Biowin4 (Primary Survey Model) :   2.9103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2322
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 20.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  1.87E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7537 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3621
      Log Koc:  3.559 

 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 = 1.245 (BCF = 17.56)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.599E+016  hours   (3.583E+015 days)
    Half-Life from Model Lake : 9.381E+017  hours   (3.909E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       2.56e-013       7.18         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement