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Search term: CYMNKXLBEMEABS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00021331 | C12H22N2O

MFCD00021331

  • Molecular FormulaC12H22N2O
  • Average mass210.316 Da
  • Monoisotopic mass210.173218 Da
  • ChemSpider ID13104

More details:

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

1,1-dicyclohexyl-2-oxohydrazine|N-NITROSODICYCLOHEXYLAMINE
947-92-2 [RN]
Cyclohexanamine, N-cyclohexyl-N-nitroso- [ACD/Index Name]
Dicyclohexylnitrosamin [German]
MFCD00021331
N,N-Dicyclohexyl nitrous amide
N-Cyclohexyl-N-nitrosocyclohexanamin [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-nitrosocyclohexanamine [ACD/IUPAC Name]
N-Cyclohexyl-N-nitrosocyclohexanamine [French] [ACD/IUPAC Name]
N-nitrosodicyclohexylamine
More...

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

AI3-03644 [DBID]
BRN 1842001 [DBID]
NSC 337 [DBID]
NSC337 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1800 (estimated with error: 83) NIST Spectra mainlib_366586, replib_9693
      1675 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 210 C; CAS no: 947922; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Gough, T.A.; Webb, K.S., The Trace Detection of Some Non-Volatile Nitrosamines by Combined Gas Chromatography and Mass Spectrometry, J. Chromatogr., 95, 1974, 59-63.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 167.3±18.7 °C
Index of Refraction: 1.582
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.39
ACD/KOC (pH 5.5): 1149.29
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.39
ACD/KOC (pH 7.4): 1149.29
Polar Surface Area: 33 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 181.5±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    Subcooled liquid VP: 0.000456 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):  18.06
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  514.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -3.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1229
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2851
 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):  0.0608 Pa (0.000456 mm Hg)
  Log Koa (Koawin est  ): 7.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-005 
       Octanol/air (Koa) model:  7.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00178 
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.000561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7220 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  835.9
      Log Koc:  2.922 

 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 = 2.303 (BCF = 201.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.3  hours   (5.264 days)
    Half-Life from Model Lake :       1500  hours   (62.5 days)

 Removal In Wastewater Treatment:
    Total removal:              25.96  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.39  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           3.73         1000       
   Water     16.9            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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