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ChemSpider 2D Image | Cyclohexyl nitrate | C6H11NO3

Cyclohexyl nitrate

  • Molecular FormulaC6H11NO3
  • Average mass145.156 Da
  • Monoisotopic mass145.073898 Da
  • ChemSpider ID67573

More details:






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

218-293-0 [EINECS]
Cyclohexyl nitrate [ACD/IUPAC Name]
Cyclohexylnitrat [German] [ACD/IUPAC Name]
Nitrate de cyclohexyle [French] [ACD/IUPAC Name]
Nitric acid, cyclohexyl ester [ACD/Index Name]
[2108-66-9]
2108-66-9 [RN]
CYCLOHEXYL NITRATE|CYCLOHEXYL NITRATE
cyclohexylnitrate
MFCD00089169
More...
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1034 (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: 2108669; 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: 1.1±0.1 g/cm3
Boiling Point: 192.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 81.5±20.2 °C
Index of Refraction: 1.465
Molar Refractivity: 35.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.38
ACD/KOC (pH 5.5): 591.83
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.38
ACD/KOC (pH 7.4): 591.83
Polar Surface Area: 55 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 128.7±5.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.678  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  207.5
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  878.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -1.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6784
   Biowin2 (Non-Linear Model)     :   0.7206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3914
   Biowin6 (MITI Non-Linear Model):   0.3517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  82.3 Pa (0.617 mm Hg)
  Log Koa (Koawin est  ): 4.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  1.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-006 
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  1.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1761 E-12 cm3/molecule-sec
      Half-Life =     2.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.630 (BCF = 42.65)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000361 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.183  hours
    Half-Life from Model Lake :      135.8  hours   (5.656 days)

 Removal In Wastewater Treatment:
    Total removal:              18.98  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.37  percent
    Total to Air:               13.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.39            77.8         1000       
   Water     19.5            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.344           3.24e+003    0          
     Persistence Time: 402 hr




                    

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