ChemSpider 2D Image | Diethoxyacetonitrile | C6H11NO2

Diethoxyacetonitrile

  • Molecular FormulaC6H11NO2
  • Average mass129.157 Da
  • Monoisotopic mass129.078979 Da
  • ChemSpider ID72467

More details:

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

2,2-diethoxyacetonitrile
228-111-1 [EINECS]
6136-93-2 [RN]
Acetonitrile, 2,2-diethoxy- [ACD/Index Name]
Acetonitrile, diethoxy-
Diethoxyacetonitril [German] [ACD/IUPAC Name]
Diethoxyacetonitrile [ACD/IUPAC Name]
Diéthoxyacétonitrile [French] [ACD/IUPAC Name]
MFCD00043982 [MDL number]
"2,2-DIETHOXYACETONITRILE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

370460_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00389798 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 167.1±0.0 °C at 760 mmHg
    Vapour Pressure: 1.7±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.4±3.0 kJ/mol
    Flash Point: 49.4±0.0 °C
    Index of Refraction: 1.410
    Molar Refractivity: 33.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 54.47
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.87
    ACD/KOC (pH 7.4): 54.47
    Polar Surface Area: 42 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 30.8±3.0 dyne/cm
    Molar Volume: 134.1±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.451  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.462e+004
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3115e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -2.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2983
   Biowin2 (Non-Linear Model)     :   0.2611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4515
   Biowin6 (MITI Non-Linear Model):   0.4048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0486
 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):  54.9 Pa (0.412 mm Hg)
  Log Koa (Koawin est  ): 1.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-008 
       Octanol/air (Koa) model:  1.35E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.37E-006 
       Octanol/air (Koa) model:  1.08E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6959 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000244 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.887  hours
    Half-Life from Model Lake :      137.7  hours   (5.737 days)

 Removal In Wastewater Treatment:
    Total removal:              12.05  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               10.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.23            18.7         1000       
   Water     54.2            360          1000       
   Soil      37.5            720          1000       
   Sediment  0.0996          3.24e+003    0          
     Persistence Time: 172 hr

    Click to predict properties on the Chemicalize site


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