ChemSpider 2D Image | Ethyl(1,1-dimethylpropyl)malononitrile | C10H16N2

Ethyl(1,1-dimethylpropyl)malononitrile

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID128003

More details:

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

Ethyl(1,1-dimethylpropyl)malononitrile
Ethyl(2-methyl-2-butanyl)malononitril [German] [ACD/IUPAC Name]
Ethyl(2-methyl-2-butanyl)malononitrile [ACD/IUPAC Name]
Éthyl(2-méthyl-2-butanyl)malononitrile [French] [ACD/IUPAC Name]
Ethyl(2-methylbutan-2-yl)malononitrile
Propanedinitrile, 2-(1,1-dimethylpropyl)-2-ethyl- [ACD/Index Name]
(1,1-Dimethylpropyl)ethylmalonic acid dinitrile
(1,1-Dimethylpropyl)ethylpropanedinitrile
85688-95-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 108.1±13.7 °C
Index of Refraction: 1.446
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.91
ACD/KOC (pH 5.5): 635.93
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.91
ACD/KOC (pH 7.4): 635.93
Polar Surface Area: 48 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 180.5±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00328  (Modified Grain method)
    Subcooled liquid VP: 0.00639 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):  5.722
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1228.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -5.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9155
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2472  (months      )
   Biowin4 (Primary Survey Model) :   3.1735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6025
   Biowin6 (MITI Non-Linear Model):   0.4966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0987
 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):  0.852 Pa (0.00639 mm Hg)
  Log Koa (Koawin est  ): 9.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9668 E-12 cm3/molecule-sec
      Half-Life =     3.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.3
      Log Koc:  2.822 

 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 = 2.720 (BCF = 524.9)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8148  hours   (339.5 days)
    Half-Life from Model Lake :   8.9E+004  hours   (3708 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.279           86.5         1000       
   Water     9.02            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  7.74            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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