ChemSpider 2D Image | 4-Methyl-1-(methylamino)cyclohexanecarbonitrile | C9H16N2

4-Methyl-1-(methylamino)cyclohexanecarbonitrile

  • Molecular FormulaC9H16N2
  • Average mass152.237 Da
  • Monoisotopic mass152.131348 Da
  • ChemSpider ID1869709

More details:

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

4-Methyl-1-(methylamino)cyclohexancarbonitril [German] [ACD/IUPAC Name]
4-Methyl-1-(methylamino)cyclohexanecarbonitrile [ACD/IUPAC Name]
4-Méthyl-1-(méthylamino)cyclohexanecarbonitrile [French] [ACD/IUPAC Name]
Cyclohexanecarbonitrile, 4-methyl-1-(methylamino)- [ACD/Index Name]
4-methyl-1-(methylamino)cyclohexane-1-carbonitrile
790263-34-2 [RN]
Cyclohexanecarbonitrile, 4-methyl-1-(methylamino)- (9CI)
CYCLOHEXANECARBONITRILE,4-METHYL-1-(METHYLAMINO)-
MFCD06357340 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 107.0±22.6 °C
Index of Refraction: 1.473
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.45
ACD/KOC (pH 5.5): 134.27
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.06
ACD/KOC (pH 7.4): 181.44
Polar Surface Area: 36 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 161.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0146  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  5386
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.430E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9520
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5240
   Biowin6 (MITI Non-Linear Model):   0.3395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0794
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 8.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  5.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  0.00454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0193 E-12 cm3/molecule-sec
      Half-Life =     1.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.92
      Log Koc:  1.732 

 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 = 0.997 (BCF = 9.928)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.326E+004  hours   (1802 days)
    Half-Life from Model Lake :  4.72E+005  hours   (1.967E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.131           25.6         1000       
   Water     20.7            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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