ChemSpider 2D Image | Dotriacontane | C32H66

Dotriacontane

  • Molecular FormulaC32H66
  • Average mass450.866 Da
  • Monoisotopic mass450.516449 Da
  • ChemSpider ID10542

More details:






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

208-881-5 [EINECS]
544-85-4 [RN]
7KSV90RN23
Dotriacontan [German] [ACD/IUPAC Name]
Dotriacontane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Dotriacontane [French] [ACD/Index Name] [ACD/IUPAC Name]
JT2360000
MFCD00009411 [MDL number]
4-01-00-00595 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

44253_FLUKA [DBID]
44255_FLUKA [DBID]
44260_FLUKA [DBID]
442672_SUPELCO [DBID]
AI3-52367 [DBID]
BRN 1783260 [DBID]
CHEBI:36020 [DBID]
D223107_ALDRICH [DBID]
NSC 6361 [DBID]
NSC6361 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17480
      Irritant SynQuest 1100-1-17
  • Gas Chromatography
    • Retention Index (Kovats):

      3202 (estimated with error: 39) NIST Spectra mainlib_228956, replib_34743, replib_156203
    • Retention Index (Lee):

      489.99 (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: 544854; 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):

      3200 (Column class: All column type... (show more) s; CAS no: 544854; 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: 466.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 70.1±0.8 kJ/mol
Flash Point: 323.9±8.0 °C
Index of Refraction: 1.452
Molar Refractivity: 150.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 1
ACD/LogP: 17.76
ACD/LogD (pH 5.5): 16.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.18
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 556.8±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) =  16.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    MP  (exp database):  69.7 deg C
    BP  (exp database):  467 deg C
    Subcooled liquid VP: 5.27E-007 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):  8.285e-012
       log Kow used: 16.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5088e-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 :   2.70E+003  atm-m3/mole
   Group Method:   1.34E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  16.06  (KowWin est)
  Log Kaw used:  5.043  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7498
   Biowin2 (Non-Linear Model)     :   0.5729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8541
   Biowin6 (MITI Non-Linear Model):   0.9193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8212
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4657
     BioHC Half-Life (days)     : 292.2404

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.03E-005 Pa (5.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.0255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1975 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.217E+009
      Log Koc:  9.085 

 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: 16.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.167  hours
    Half-Life from Model Lake :      201.7  hours   (8.404 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       0.207           6.08         1000       
   Water     3.71            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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