ChemSpider 2D Image | Nonyl nitrate | C9H19NO3

Nonyl nitrate

  • Molecular FormulaC9H19NO3
  • Average mass189.252 Da
  • Monoisotopic mass189.136490 Da
  • ChemSpider ID79965

More details:






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

Nitrate de nonyle [French] [ACD/IUPAC Name]
Nitric acid, nonyl ester [ACD/Index Name]
n-Nonyl nitrate
Nonyl nitrate [ACD/IUPAC Name]
Nonylnitrat [German] [ACD/IUPAC Name]
20633-13-0 [RN]
60480-03-7 [RN]
nitric acid nonyl ester
  • Gas Chromatography
    • Retention Index (Kovats):

      1373 (estimated with error: 89) NIST Spectra mainlib_8165
    • Retention Index (Normal Alkane):

      1310 (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: 20633130; 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
    • Retention Index (Linear):

      1232 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 20633130; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) 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: 233.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 76.9±19.0 °C
Index of Refraction: 1.438
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2808.72
ACD/KOC (pH 5.5): 10233.81
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2808.72
ACD/KOC (pH 7.4): 10233.81
Polar Surface Area: 55 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 196.2±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0553  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.945
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -1.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0793  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5448
   Biowin6 (MITI Non-Linear Model):   0.6265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6467
 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):  7.03 Pa (0.0527 mm Hg)
  Log Koa (Koawin est  ): 5.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0171 E-12 cm3/molecule-sec
      Half-Life =     1.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 1.908 (BCF = 80.82)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00191 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.826  hours
    Half-Life from Model Lake :      135.3  hours   (5.636 days)

 Removal In Wastewater Treatment:
    Total removal:              74.98  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    57.86  percent
    Total to Air:               16.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04            28.5         1000       
   Water     14.1            360          1000       
   Soil      74.7            720          1000       
   Sediment  8.19            3.24e+003    0          
     Persistence Time: 456 hr




                    

Click to predict properties on the Chemicalize site






Advertisement