ChemSpider 2D Image | Hentriacontane | C31H64

Hentriacontane

  • Molecular FormulaC31H64
  • Average mass436.840 Da
  • Monoisotopic mass436.500793 Da
  • ChemSpider ID11904

More details:






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

630-04-6 [RN]
6SDG640HL3
Hentriacontan [German] [ACD/IUPAC Name]
Hentriacontane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Héntriacontane [French] [ACD/IUPAC Name]
[630-04-6]
8006-44-8 [RN]
Candelilla wax
CH3-[CH2]29-CH3
More...

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

51529_FLUKA [DBID]
C08376 [DBID]
CHEBI:5659 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Compound Source:

      Isol. from Aleurites moluccana leaves, occurs in Euphorbiaceae species. Constit. of many waxes. Zerenex Molecular [ZBioX-0197]
    • Bio Activity:

      Shows analgesic activity Zerenex Molecular [ZBioX-0197]
  • Gas Chromatography
    • Retention Index (Kovats):

      3103 (estimated with error: 39) NIST Spectra mainlib_211723, replib_150572, replib_336693
    • Retention Index (Lee):

      472.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 630046; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      478.65 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 630046; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3100 (Column class: All column type... (show more) s; CAS no: 630046; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 458.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.1±0.8 kJ/mol
Flash Point: 313.1±8.0 °C
Index of Refraction: 1.452
Molar Refractivity: 145.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 1
ACD/LogP: 17.23
ACD/LogD (pH 5.5): 15.78
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.78
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 540.2±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) =  15.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-007  (Modified Grain method)
    MP  (exp database):  67.9 deg C
    BP  (exp database):  458 deg C
    VP  (exp database):  1.40E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 3.72E-011 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.667e-011
       log Kow used: 15.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3686e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E+003  atm-m3/mole
   Group Method:   9.52E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.350E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  15.57  (KowWin est)
  Log Kaw used:  4.921  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7564
   Biowin2 (Non-Linear Model)     :   0.6208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8305  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8464
   Biowin6 (MITI Non-Linear Model):   0.9175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7952
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3993
     BioHC Half-Life (days)     : 250.8067

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 10.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7845 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.597E+008
      Log Koc:  8.819 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 15.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.133  hours
    Half-Life from Model Lake :      198.5  hours   (8.272 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           6.3          1000       
   Water     3.72            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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