ChemSpider 2D Image | methoxypropionitrile | C4H7NO

methoxypropionitrile

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID125117

More details:

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

2-Methoxypropanenitrile [ACD/IUPAC Name]
2-Méthoxypropanenitrile [French] [ACD/IUPAC Name]
2-Methoxypropannitril [German] [ACD/IUPAC Name]
methoxypropionitrile
Propanenitrile, 2-methoxy- [ACD/Index Name]
(S)-(-)-2-Methoxypropionitrile
2-METHOXYPROPANENITRILE|2-METHOXYPROPANENITRILE
2-methoxypropanenitrile|propanenitrile, 2-methoxy-
33695-59-9 [RN]
MFCD01632585 [MDL number]
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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: 120.6±23.0 °C at 760 mmHg
    Vapour Pressure: 15.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.9±3.0 kJ/mol
    Flash Point: 41.0±16.5 °C
    Index of Refraction: 1.385
    Molar Refractivity: 22.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.47
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.47
    Polar Surface Area: 33 Å2
    Polarizability: 8.8±0.5 10-24cm3
    Surface Tension: 27.4±3.0 dyne/cm
    Molar Volume: 94.7±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.831e+005
       log Kow used: -0.49 (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 :   3.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.061E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -0.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9200  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.5336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2538
 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):  1.22E+003 Pa (9.17 mm Hg)
  Log Koa (Koawin est  ): 0.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-009 
       Octanol/air (Koa) model:  6.19E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.86E-008 
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  4.96E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2453 E-12 cm3/molecule-sec
      Half-Life =     3.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.349
      Log Koc:  0.130 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00314 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.113  hours
    Half-Life from Model Lake :       89.5  hours   (3.729 days)

 Removal In Wastewater Treatment:
    Total removal:              56.09  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.92  percent
    Total to Air:               55.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.8            79.1         1000       
   Water     56              360          1000       
   Soil      7.06            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 116 hr

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