ChemSpider 2D Image | 4-(1,1-Dimethyl-3-oxo-2-triazanyl)-6-methyl-1,1,3,3-cyclohexanetetracarbonitrile | C13H15N7O

4-(1,1-Dimethyl-3-oxo-2-triazanyl)-6-methyl-1,1,3,3-cyclohexanetetracarbonitrile

  • Molecular FormulaC13H15N7O
  • Average mass285.305 Da
  • Monoisotopic mass285.133820 Da
  • ChemSpider ID3506063

More details:

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

1,1,3,3-Cyclohexanetetracarbonitrile, 4-(2,2-dimethyl-1-nitrosohydrazinyl)-6-methyl- [ACD/Index Name]
4-(1,1-Dimethyl-3-oxo-2-triazanyl)-6-methyl-1,1,3,3-cyclohexanetetracarbonitrile [ACD/IUPAC Name]
4-(1,1-Diméthyl-3-oxo-2-triazanyl)-6-méthyl-1,1,3,3-cyclohexanetétracarbonitrile [French] [ACD/IUPAC Name]
4-(1,1-Dimethyl-3-oxo-2-triazanyl)-6-methyl-1,1,3,3-cyclohexantetracarbonitril [German] [ACD/IUPAC Name]
4-(1,1-Dimethyl-3-oxotriazan-2-yl)-6-methylcyclohexane-1,1,3,3-tetracarbonitrile
302796-41-4 [RN]
N-(dimethylamino)-N-(2,2,4,4-tetracyano-5-methylcyclohexyl)nitrous amide
N',N'-dimethyl-N-(2,2,4,4-tetracyano-5-methylcyclohexyl)nitrous hydrazide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.2±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 79.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 40.36
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 41.65
    Polar Surface Area: 131 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 232.3±7.0 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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  111.8
       log Kow used: 2.18 (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:
       Aliphatic Amines
       Hydrazines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.413E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -19.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4719
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8149  (months      )
   Biowin4 (Primary Survey Model) :   2.8684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3508
   Biowin6 (MITI Non-Linear Model):   0.0240
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 21.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  6.73E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7537 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.181E+004
      Log Koc:  4.072 

 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 = 0.978 (BCF = 9.499)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.326E+017  hours   (3.052E+016 days)
    Half-Life from Model Lake : 7.991E+018  hours   (3.33E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       4.71e-013       2.52         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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