ChemSpider 2D Image | Methyl nitrate | CH3NO3

Methyl nitrate

  • Molecular FormulaCH3NO3
  • Average mass77.039 Da
  • Monoisotopic mass77.011292 Da
  • ChemSpider ID11231

More details:






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

Methyl nitrate [ACD/IUPAC Name]
Methylnitrat [German] [ACD/IUPAC Name]
Nitrate de méthyle [French] [ACD/IUPAC Name]
Nitric acid, methyl ester [ACD/Index Name]
209-941-3 [EINECS]
4-01-00-01254 [Beilstein]
598-58-3 [RN]
CH3ONO2
Methyl nitrate [Forbidden]
Methyl nitrate, Sol. in Ethanol
More...

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

BRN 1699872 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 344 mg kg-1, ORL-MUS LD50 1820 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Linear):

      525 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 598583; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri
      548 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 598583; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 59.0±3.0 °C at 760 mmHg
Vapour Pressure: 217.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±3.0 kJ/mol
Flash Point: 24.0±19.0 °C
Index of Refraction: 1.368
Molar Refractivity: 14.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 80.61
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 80.61
Polar Surface Area: 55 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 64.2±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  62.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  164  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -82.5 deg C
    BP  (exp database):  64.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.992e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.556E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -2.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7109
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.5796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  2.15E+004 Pa (161 mm Hg)
  Log Koa (Koawin est  ): 2.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-010 
       Octanol/air (Koa) model:  1.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-009 
       Mackay model           :  1.12E-008 
       Octanol/air (Koa) model:  1.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3654 E-12 cm3/molecule-sec
      Half-Life =    29.269 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.491  hours
    Half-Life from Model Lake :      111.7  hours   (4.653 days)

 Removal In Wastewater Treatment:
    Total removal:              10.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:                8.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.8            733          1000       
   Water     41.8            360          1000       
   Soil      34.4            720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 241 hr




                    

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