Please enter something

Methyl nitrate CH3NO3 structure

Flashcard maker : Sean Hill

CH3NO3 structure
Molecular Formula CH3NO3
Average mass 77.039 Da
Density 1.2±0.1 g/cm3
Boiling Point 59.0±3.0 °C at 760 mmHg
Flash Point 24.0±19.0 °C
Molar Refractivity 14.4±0.3 cm3
Polarizability 5.7±0.5 10-24cm3
Surface Tension 30.0±3.0 dyne/cm
Molar Volume 64.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -108 °C Oxford University Chemical Safety Data (No longer updated) More details
      -108 °C Jean-Claude Bradley Open Melting Point Dataset 15916
      -82.5 °C Jean-Claude Bradley Open Melting Point Dataset 19350
    • Experimental Boiling Point:

      65 °C Oxford University Chemical Safety Data (No longer updated) More details
  • 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      liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      ORL-RAT LD50 344 mg kg-1, ORL-MUS LD50 1820 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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




 

Click to predict properties on the Chemicalize site