ChemSpider 2D Image | 2-Ethylhexyl nitrate | C8H17NO3

2-Ethylhexyl nitrate

  • Molecular FormulaC8H17NO3
  • Average mass175.225 Da
  • Monoisotopic mass175.120850 Da
  • ChemSpider ID56557

More details:






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

2-Ethylhexyl nitrate [ACD/IUPAC Name]
2-EHN
2-Ethylhexylnitrat [German] [ACD/IUPAC Name]
2-Ethylhexylnitrate
Nitrate de 2-éthylhexyle [French] [ACD/IUPAC Name]
Nitric acid, 2-ethylhexyl ester [ACD/Index Name]
(2-ethylhexyl) nitrate
248-363-6 [EINECS]
27247-96-7 [RN]
3-nitrooxymethyl-heptane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

293784_ALDRICH [DBID]
EHN [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details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

      Heating may cause an explosion. Contact with combustible materialmay cause fire or explosion. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Do not allow thismaterial to come into contact with combustible material. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 75.6±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 603.98
ACD/KOC (pH 5.5): 3406.12
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 603.98
ACD/KOC (pH 7.4): 3406.12
Polar Surface Area: 55 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 180.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.263  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.58
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.449E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7726
   Biowin2 (Non-Linear Model)     :   0.9141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3881
   Biowin6 (MITI Non-Linear Model):   0.3902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3233
 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):  32.1 Pa (0.241 mm Hg)
  Log Koa (Koawin est  ): 5.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-008 
       Octanol/air (Koa) model:  5.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-006 
       Mackay model           :  7.47E-006 
       Octanol/air (Koa) model:  4.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4513 E-12 cm3/molecule-sec
      Half-Life =     1.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  859.8
      Log Koc:  2.934 

 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 = 2.473 (BCF = 297)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.889  hours
    Half-Life from Model Lake :      131.6  hours   (5.483 days)

 Removal In Wastewater Treatment:
    Total removal:              55.92  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    30.74  percent
    Total to Air:               24.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.18            39.8         1000       
   Water     15.5            360          1000       
   Soil      77.7            720          1000       
   Sediment  2.57            3.24e+003    0          
     Persistence Time: 425 hr




                    

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