ChemSpider 2D Image | 1-(Diethylamino)cyclohexanecarbonitrile | C11H20N2

1-(Diethylamino)cyclohexanecarbonitrile

  • Molecular FormulaC11H20N2
  • Average mass180.290 Da
  • Monoisotopic mass180.162643 Da
  • ChemSpider ID10294901

More details:

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

1-(Diethylamino)cyclohexancarbonitril [German] [ACD/IUPAC Name]
1-(Diethylamino)cyclohexanecarbonitrile [ACD/IUPAC Name]
1-(Diéthylamino)cyclohexanecarbonitrile [French] [ACD/IUPAC Name]
Cyclohexanecarbonitrile, 1-(diethylamino)- [ACD/Index Name]
1-(diethylamino)cyclohexane-1-carbonitrile
1-diethylamino-1-cyclohexanecarbonitrile
1-Diethylamino-cyclohexanecarbonitrile
42419-57-8 [RN]
AGN-PC-0NJ45F
AKOS003382007
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 282.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 110.9±11.9 °C
    Index of Refraction: 1.481
    Molar Refractivity: 54.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 3.12
    ACD/KOC (pH 5.5): 34.74
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 45.48
    ACD/KOC (pH 7.4): 506.39
    Polar Surface Area: 27 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 36.5±5.0 dyne/cm
    Molar Volume: 192.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00349  (Modified Grain method)
    Subcooled liquid VP: 0.0071 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):  866.8
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7136.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.552E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5795
   Biowin2 (Non-Linear Model)     :   0.7589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4285
   Biowin6 (MITI Non-Linear Model):   0.3089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2802
 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):  0.947 Pa (0.0071 mm Hg)
  Log Koa (Koawin est  ): 8.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-006 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.00938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7722 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.2
      Log Koc:  2.174 

 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 = 1.594 (BCF = 39.28)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+004  hours   (675.5 days)
    Half-Life from Model Lake :  1.77E+005  hours   (7373 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.195           10.4         1000       
   Water     16              900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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