ChemSpider 2D Image | 2-(Dimethylamino)-2-methylpropanenitrile | C6H12N2

2-(Dimethylamino)-2-methylpropanenitrile

  • Molecular FormulaC6H12N2
  • Average mass112.173 Da
  • Monoisotopic mass112.100044 Da
  • ChemSpider ID8686232

More details:

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

2-(Dimethylamino)-2-methylpropanenitrile [ACD/IUPAC Name]
2-(Diméthylamino)-2-méthylpropanenitrile [French] [ACD/IUPAC Name]
2-(Dimethylamino)-2-methylpropannitril [German] [ACD/IUPAC Name]
2273-40-7 [RN]
Propanenitrile, 2-(dimethylamino)-2-methyl- [ACD/Index Name]
[2273-40-7] [RN]
2-Dimethylamino-pyrimidine-5-carboxylic acid
CA-5441
MFCD10005348 [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: 161.1±13.0 °C at 760 mmHg
    Vapour Pressure: 2.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.8±3.0 kJ/mol
    Flash Point: 45.3±9.1 °C
    Index of Refraction: 1.435
    Molar Refractivity: 33.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.50
    ACD/KOC (pH 5.5): 39.54
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.65
    ACD/KOC (pH 7.4): 69.78
    Polar Surface Area: 27 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 29.9±3.0 dyne/cm
    Molar Volume: 128.3±3.0 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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.693e+005
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4084e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -5.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6120
   Biowin2 (Non-Linear Model)     :   0.8922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4345
   Biowin6 (MITI Non-Linear Model):   0.3012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8913
 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):  249 Pa (1.87 mm Hg)
  Log Koa (Koawin est  ): 6.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  9.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-007 
       Mackay model           :  9.63E-007 
       Octanol/air (Koa) model:  7.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8642 E-12 cm3/molecule-sec
      Half-Life =     3.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.65
      Log Koc:  1.392 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+004  hours   (967.8 days)
    Half-Life from Model Lake : 2.535E+005  hours   (1.056E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.339           89.6         1000       
   Water     44.5            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 944 hr

    Click to predict properties on the Chemicalize site


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