ChemSpider 2D Image | METHYLNITRITE | CH3NO2

METHYLNITRITE

  • Molecular FormulaCH3NO2
  • Average mass61.040 Da
  • Monoisotopic mass61.016376 Da
  • ChemSpider ID11730

More details:

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

210-870-5 [EINECS]
624-91-9 [RN]
Methyl nitrite [ACD/IUPAC Name]
Methylnitrit [German] [ACD/IUPAC Name]
METHYLNITRITE
Nitrite de méthyle [French] [ACD/IUPAC Name]
Nitrous acid, methyl ester [ACD/Index Name]
EINECS 210-870-5
Methyl ester of nitrous acid
Methyl nitrite [Forbidden]
More...

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

96TLP8RN37 [DBID]
HSDB 7197 [DBID]
UNII:96TLP8RN37 [DBID]
UNII-96TLP8RN37 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      268 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 624919; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: -12.9±3.0 °C at 760 mmHg
Vapour Pressure: 2793.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.8±3.0 kJ/mol
Flash Point: -74.0±11.5 °C
Index of Refraction: 1.362
Molar Refractivity: 12.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.35
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.35
Polar Surface Area: 39 Å2
Polarizability: 4.9±0.5 10-24cm3
Surface Tension: 30.8±7.0 dyne/cm
Molar Volume: 55.2±7.0 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  3.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -16 deg C
    BP  (exp database):  -12 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.423e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13500 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -2.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7185
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5310
   Biowin6 (MITI Non-Linear Model):   0.6863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  3.59E+005 Pa (2.69E+003 mm Hg)
  Log Koa (Koawin est  ): 3.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-012 
       Octanol/air (Koa) model:  6.95E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-010 
       Mackay model           :  6.69E-010 
       Octanol/air (Koa) model:  5.56E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1545 E-12 cm3/molecule-sec
      Half-Life =    69.239 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.86E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.781  hours
    Half-Life from Model Lake :      150.4  hours   (6.266 days)

 Removal In Wastewater Treatment:
    Total removal:               5.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15              1.11e+003    1000       
   Water     41.2            360          1000       
   Soil      43.7            720          1000       
   Sediment  0.0808          3.24e+003    0          
     Persistence Time: 311 hr

Click to predict properties on the Chemicalize site


Advertisement