ChemSpider 2D Image | Methoxyacetonitrile | C3H5NO

Methoxyacetonitrile

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID67033

More details:






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

1738-36-9 [RN]
217-092-5 [EINECS]
2-methoxyacetonitrile
Acetonitrile, 2-methoxy- [ACD/Index Name]
Acetonitrile, methoxy-
Methoxyacetonitril [German] [ACD/IUPAC Name]
Methoxyacetonitrile [ACD/IUPAC Name]
Méthoxyacétonitrile [French] [ACD/IUPAC Name]
MFCD00001892 [MDL number]
135086-35-0 [RN]

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

1738014 [DBID]
64690_FLUKA [DBID]
M9009_ALDRICH [DBID]
NSC 26905 [DBID]
NSC26905 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 115.7±23.0 °C at 760 mmHg
Vapour Pressure: 18.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 31.7±0.0 °C
Index of Refraction: 1.370
Molar Refractivity: 17.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.11
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.11
Polar Surface Area: 33 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 77.8±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  119 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.398e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.488E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9510  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.7407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5253
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.04E+003 Pa (15.3 mm Hg)
  Log Koa (Koawin est  ): 0.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-009 
       Octanol/air (Koa) model:  3.13E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-008 
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  2.51E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9121 E-12 cm3/molecule-sec
      Half-Life =     5.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-008 (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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.00236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.069  hours
    Half-Life from Model Lake :      82.36  hours   (3.432 days)

 Removal In Wastewater Treatment:
    Total removal:              49.36  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.02  percent
    Total to Air:               48.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.6            134          1000       
   Water     51.2            360          1000       
   Soil      8.1             720          1000       
   Sediment  0.0938          3.24e+003    0          
     Persistence Time: 129 hr




                    

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