ChemSpider 2D Image | Heptyl nitrate | C7H15NO3

Heptyl nitrate

  • Molecular FormulaC7H15NO3
  • Average mass161.199 Da
  • Monoisotopic mass161.105194 Da
  • ChemSpider ID467916

More details:






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

20633-12-9 [RN]
Heptyl nitrate [ACD/IUPAC Name]
Heptylnitrat [German] [ACD/IUPAC Name]
n-Heptyl nitrate
Nitrate d'heptyle [French] [ACD/IUPAC Name]
Nitric acid, heptyl ester [ACD/Index Name]
Nitric acid heptyl ester

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1175 (estimated with error: 89) NIST Spectra mainlib_5828
    • Retention Index (Normal Alkane):

      1106 (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: 20633129; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 197.9±3.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 68.1±19.0 °C
Index of Refraction: 1.431
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 553.11
ACD/KOC (pH 5.5): 3198.22
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 553.11
ACD/KOC (pH 7.4): 3198.22
Polar Surface Area: 55 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 163.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.51
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -1.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.9285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1413  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5295
   Biowin6 (MITI Non-Linear Model):   0.6150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5947
 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):  47.5 Pa (0.356 mm Hg)
  Log Koa (Koawin est  ): 5.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-008 
       Octanol/air (Koa) model:  2.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-006 
       Mackay model           :  5.06E-006 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1910 E-12 cm3/molecule-sec
      Half-Life =     1.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.151 (BCF = 141.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.978  hours
    Half-Life from Model Lake :        128  hours   (5.335 days)

 Removal In Wastewater Treatment:
    Total removal:              41.97  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    15.81  percent
    Total to Air:               25.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.59            41.5         1000       
   Water     16.7            360          1000       
   Soil      77.6            720          1000       
   Sediment  1.12            3.24e+003    0          
     Persistence Time: 406 hr




                    

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