ChemSpider 2D Image | 1-Dotriacontene | C32H64

1-Dotriacontene

  • Molecular FormulaC32H64
  • Average mass448.851 Da
  • Monoisotopic mass448.500793 Da
  • ChemSpider ID79065

More details:

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Natural Product Updates

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

18435-55-7 [RN]
1-Dotriaconten [German] [ACD/IUPAC Name]
1-Dotriacontene [ACD/Index Name] [ACD/IUPAC Name]
1-Dotriacontène [French] [ACD/IUPAC Name]
242-315-8 [EINECS]
dotriacontan-1-ene
18435-53-5 [RN]
1-Triacontene [ACD/Index Name] [ACD/IUPAC Name]
36731-14-3 [RN]
C30-45 OLEFIN
More...

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

1XV928K1PM [DBID]
UNII:1XV928K1PM [DBID]
UNII-1XV928K1PM [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      3188 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; CAS no: 18435557; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ramaroson-Raonizafinimanana, B.; Gaydou, E.M.; Bombarda, I., Hydrocarbons from three vanilla bean species: V. fragrans, V. madagascariensis, and V. tahitensis, J. Agric. Food Chem., 45, 1997, 2542-2545.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 454.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.7±0.8 kJ/mol
Flash Point: 294.4±10.4 °C
Index of Refraction: 1.456
Molar Refractivity: 150.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 1
ACD/LogP: 17.25
ACD/LogD (pH 5.5): 15.02
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 551.8±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) =  15.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  1.116e-011
       log Kow used: 15.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4887e-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 :   5.67E+002  atm-m3/mole
   Group Method:   4.25E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.615E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  15.92  (KowWin est)
  Log Kaw used:  4.365  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6423
   Biowin2 (Non-Linear Model)     :   0.1792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8288
   Biowin6 (MITI Non-Linear Model):   0.8936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9719
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2986
     BioHC Half-Life (days)     : 198.8834

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.11E-005 Pa (3.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0587 
       Octanol/air (Koa) model:  0.0881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9172 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.918 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.752 (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: 15.92 (estimated)

 Volatilization from Water:
    Henry LC:  567 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.162  hours
    Half-Life from Model Lake :      201.2  hours   (8.385 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       0.0431          3.29         1000       
   Water     1.87            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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