ChemSpider 2D Image | Ethyl nitrate | C2H5NO3

Ethyl nitrate

  • Molecular FormulaC2H5NO3
  • Average mass91.066 Da
  • Monoisotopic mass91.026939 Da
  • ChemSpider ID11756

More details:






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

210-903-3 [EINECS]
625-58-1 [RN]
E1ZT886LR5
Ethyl nitrate [ACD/IUPAC Name] [Wiki]
Ethylnitrat [German] [ACD/IUPAC Name]
Nitrate d'éthyle [French] [ACD/IUPAC Name]
Nitric acid, ethyl ester [ACD/Index Name]
C2H5ONO2
EINECS 210-903-3
Ethylester kyseliny dusicne [Czech]
More...

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

AI3-24234 [DBID]
BRN 1700275 [DBID]
HSDB 415 [DBID]
NSC 8826 [DBID]
NSC8826 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      678 (estimated with error: 89) NIST Spectra mainlib_233251, replib_756, replib_19581
    • Retention Index (Linear):

      611.9 (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: 625581; 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
      631.5 (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: 625581; 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: 1.1±0.1 g/cm3
Boiling Point: 86.2±3.0 °C at 760 mmHg
Vapour Pressure: 75.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.3±3.0 kJ/mol
Flash Point: 33.5±19.0 °C
Index of Refraction: 1.389
Molar Refractivity: 19.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.57
ACD/KOC (pH 5.5): 133.97
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.57
ACD/KOC (pH 7.4): 133.97
Polar Surface Area: 55 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 80.7±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  64.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -94.6 deg C
    BP  (exp database):  87.2 deg C
    VP  (exp database):  6.40E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.064e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.264E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -1.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.8476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9979  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4910
   Biowin6 (MITI Non-Linear Model):   0.5855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  8.53E+003 Pa (64 mm Hg)
  Log Koa (Koawin est  ): 3.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-010 
       Octanol/air (Koa) model:  4.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-008 
       Mackay model           :  2.81E-008 
       Octanol/air (Koa) model:  3.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4246 E-12 cm3/molecule-sec
      Half-Life =    25.193 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.04E-008 (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 = 0.260 (BCF = 1.822)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000263 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.098  hours
    Half-Life from Model Lake :      113.8  hours   (4.742 days)

 Removal In Wastewater Treatment:
    Total removal:              12.74  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:               11.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.2            1.28e+003    1000       
   Water     38.6            360          1000       
   Soil      36.1            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 242 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form