ChemSpider 2D Image | Methylene dinitrate | CH2N2O6

Methylene dinitrate

  • Molecular FormulaCH2N2O6
  • Average mass138.036 Da
  • Monoisotopic mass137.991287 Da
  • ChemSpider ID11859

More details:






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

38483-28-2 [RN]
Dinitrate de méthylène [French] [ACD/IUPAC Name]
Methanediol, 1,1-dinitrate
Methanediol, dinitrate [ACD/Index Name]
Methylendinitrat [German] [ACD/IUPAC Name]
Methylene dinitrate [ACD/IUPAC Name]
methonitrate
Methylene glycol dinitrate [Forbidden]
Nitrooxymethyl nitrate

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

Density: 1.7±0.1 g/cm3
Boiling Point: 192.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 111.5±24.6 °C
Index of Refraction: 1.446
Molar Refractivity: 22.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 94.03
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 94.03
Polar Surface Area: 110 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 83.3±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.24e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -4.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.7405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3509
   Biowin6 (MITI Non-Linear Model):   0.2631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 5.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  5.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  4.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7215 E-12 cm3/molecule-sec
      Half-Life =    14.825 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1289  hours   (53.72 days)
    Half-Life from Model Lake : 1.416E+004  hours   (590.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.84            356          1000       
   Water     41              360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 435 hr




                    

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