ChemSpider 2D Image | Butyl nitrate | C4H9NO3

Butyl nitrate

  • Molecular FormulaC4H9NO3
  • Average mass119.119 Da
  • Monoisotopic mass119.058243 Da
  • ChemSpider ID12978

More details:






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

1-nitrooxy-butane
Butyl nitrate [ACD/IUPAC Name] [Wiki]
Butylnitrat [German] [ACD/IUPAC Name]
Nitrate de butyle [French] [ACD/IUPAC Name]
Nitric acid butyl ester
Nitric acid, butyl ester [ACD/Index Name]
1-Butylnitrate
213-172-9 [EINECS]
928-45-0 [RN]
MFCD00039736 [MDL number]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      876 (estimated with error: 89) NIST Spectra mainlib_2131, replib_20464
    • Retention Index (Normal Alkane):

      801 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; Start time: 3 min; CAS no: 928450; Active phase: DB-1; Data type: Normal alkane RI; Authors: Schneider, M.; Ballschniter, K., Separation of Diastereomeric and Enentiomeric Alkyl Nitrates - Systematic Approach to Chiral Discrimination on Cyclodextrin LIPODEX-D, Chem. Eur. J., 2(5), 1996, 539-544.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 135.3±3.0 °C at 760 mmHg
Vapour Pressure: 9.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 49.9±19.0 °C
Index of Refraction: 1.413
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.85
ACD/KOC (pH 5.5): 376.51
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.85
ACD/KOC (pH 7.4): 376.51
Polar Surface Area: 55 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 113.7±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) =  2.23
    Log Kow (Exper. database match) =  2.15
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 0 deg C
    BP  (exp database):  133 deg C
    VP  (exp database):  8.30E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1475
       log Kow used: 2.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1120 mg/L (25 deg C)
        Exper. Ref:  HAUFF,K ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1283 mg/L
    Wat Sol (Exper. database match) =  1120.00
       Exper. Ref:  HAUFF,K ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.54E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.287E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (exp database)
  Log Kaw used:  -1.201  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7993
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2343  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5064
   Biowin6 (MITI Non-Linear Model):   0.5974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  1.11E+003 Pa (8.3 mm Hg)
  Log Koa (Koawin est  ): 3.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-009 
       Octanol/air (Koa) model:  5.51E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.79E-008 
       Mackay model           :  2.17E-007 
       Octanol/air (Koa) model:  4.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9518 E-12 cm3/molecule-sec
      Half-Life =     5.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.956 (BCF = 9.026)
       log Kow used: 2.15 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.529  hours
    Half-Life from Model Lake :      108.2  hours   (4.508 days)

 Removal In Wastewater Treatment:
    Total removal:              39.85  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               38.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.7            150          1000       
   Water     36.3            360          1000       
   Soil      36.8            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 188 hr




                    

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