ChemSpider 2D Image | Hexadecyl nitrate | C16H33NO3

Hexadecyl nitrate

  • Molecular FormulaC16H33NO3
  • Average mass287.438 Da
  • Monoisotopic mass287.246033 Da
  • ChemSpider ID9197708

More details:

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

1-Hexadecanol, 1-nitrate
1-Hexadecanol, nitrate [ACD/Index Name]
24152-77-0 [RN]
Hexadecyl nitrate [ACD/IUPAC Name]
Hexadecylnitrat [German] [ACD/IUPAC Name]
Nitrate d'hexadécyle [French] [ACD/IUPAC Name]
Nitratohexadecane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 332.1±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 93.1±19.6 °C
Index of Refraction: 1.451
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 8.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 931536.00
ACD/LogD (pH 7.4): 8.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 931536.00
Polar Surface Area: 55 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 311.8±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000208 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001679
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -0.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7191
   Biowin2 (Non-Linear Model)     :   0.6837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8623  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5986
   Biowin6 (MITI Non-Linear Model):   0.6658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8286
 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):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 8.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  5.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.00453 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9084 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.097 

 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 = 1.772 (BCF = 59.12)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0139 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.801  hours
    Half-Life from Model Lake :      161.8  hours   (6.742 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.442           13.6         1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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