ChemSpider 2D Image | Tritriacontane | C33H68

Tritriacontane

  • Molecular FormulaC33H68
  • Average mass464.893 Da
  • Monoisotopic mass464.532104 Da
  • ChemSpider ID11905

More details:






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

4Y81Q52008
630-05-7 [RN]
Tritriacontan [German] [ACD/IUPAC Name]
Tritriacontane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Tritriacontane [French] [ACD/Index Name] [ACD/IUPAC Name]
[555-43-1]
[630-05-7]
CH3-[CH2]31-CH3
MFCD00010187
More...

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

282634_ALDRICH [DBID]
93430_FLUKA [DBID]
93435_FLUKA [DBID]
C08393 [DBID]
CHEBI:9751 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white flakes Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A long-chain alkane consisting of an unbranched chain of 33 carbon atoms. ChEBI CHEBI:9751
  • Gas Chromatography
    • Retention Index (Kovats):

      3301 (estimated with error: 39) NIST Spectra mainlib_236546, replib_211725
    • Retention Index (Lee):

      500.99 (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: 630057; 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):

      3300 (Column class: All column type... (show more) s; CAS no: 630057; 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: 474.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 71.0±0.8 kJ/mol
Flash Point: 334.7±8.0 °C
Index of Refraction: 1.453
Molar Refractivity: 154.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 1
ACD/LogP: 18.29
ACD/LogD (pH 5.5): 16.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 573.3±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) =  16.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-008  (Modified Grain method)
    MP  (exp database):  72 deg C
    VP  (exp database):  4.02E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 1.17E-010 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):  2.571e-012
       log Kow used: 16.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6491e-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 :   3.59E+003  atm-m3/mole
   Group Method:   1.90E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  16.55  (KowWin est)
  Log Kaw used:  5.167  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.5236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8618
   Biowin6 (MITI Non-Linear Model):   0.9211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8472
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5321
     BioHC Half-Life (days)     : 340.5190

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 11.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  0.0593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6106 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.943 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    :  2.244E+009
      Log Koc:  9.351 

 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: 16.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        2.2  hours
    Half-Life from Model Lake :      204.8  hours   (8.533 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       0.194           5.89         1000       
   Water     3.69            360          1000       
   Soil      28.9            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.26e+003 hr




                    

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