ChemSpider 2D Image | Hexyl nitrite | C6H13NO2

Hexyl nitrite

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID4895948

More details:

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

1702621 [Beilstein]
638-51-7 [RN]
Hexyl nitrite [ACD/IUPAC Name]
Hexylnitrit [German] [ACD/IUPAC Name]
n-Hexyl nitrite
Nitrite d'hexyle [French] [ACD/IUPAC Name]
Nitrous acid, hexyl ester [ACD/Index Name]
ONO6 [WLN]
[638-51-7] [RN]
MFCD06797110 [MDL number]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 129.6±3.0 °C at 760 mmHg
Vapour Pressure: 12.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 22.3±11.5 °C
Index of Refraction: 1.431
Molar Refractivity: 35.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.08
ACD/KOC (pH 5.5): 751.13
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.08
ACD/KOC (pH 7.4): 751.13
Polar Surface Area: 39 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 31.4±7.0 dyne/cm
Molar Volume: 136.5±7.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  128.5
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.905 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -1.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9276  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5694
   Biowin6 (MITI Non-Linear Model):   0.7121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5687
 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):  1.28E+003 Pa (9.58 mm Hg)
  Log Koa (Koawin est  ): 5.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-009 
       Octanol/air (Koa) model:  4.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.48E-008 
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  3.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8920 E-12 cm3/molecule-sec
      Half-Life =     1.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.36E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 1.870 (BCF = 74.06)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.00027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.652  hours
    Half-Life from Model Lake :      135.9  hours   (5.662 days)

 Removal In Wastewater Treatment:
    Total removal:              19.60  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     9.18  percent
    Total to Air:               10.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.09            43.6         1000       
   Water     18.9            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.608           3.24e+003    0          
     Persistence Time: 426 hr

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