ChemSpider 2D Image | 1-Tridecen-3,5,7,9,11-pentayne | C13H6

1-Tridecen-3,5,7,9,11-pentayne

  • Molecular FormulaC13H6
  • Average mass162.187 Da
  • Monoisotopic mass162.046951 Da
  • ChemSpider ID390227

More details:

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

1-Tridecen-3,5,7,9,11-pentain [German] [ACD/IUPAC Name]
1-Tridecen-3,5,7,9,11-pentayne
1-Tridecene-3,5,7,9,11-pentayne [ACD/Index Name] [ACD/IUPAC Name]
1-Tridécène-3,5,7,9,11-pentayne [French] [ACD/IUPAC Name]
1-Tridecene-3,5,7,9,11-pentyne
2060-59-5 [RN]
Tridec-1-ene-3,5,7,9,11-pentayne
0W1JQG9623
tridec-1-en-3,5,7,9,11-pentayne
Trideca-1-en-3,5,7,9,11-pentayne
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08464 [DBID]
  • Miscellaneous

    • Chemical Class:

      A pentayne that is tridecane which carries a double bond at position 1 and triple bonds at positions 3,5,7,9 and 11. It is a natural product which exhibits ovicidal and nematicidal activities. ChEBI CHEBI:9699

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

Density: 1.0±0.1 g/cm3
Boiling Point: 264.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.2±0.8 kJ/mol
Flash Point: 103.9±16.7 °C
Index of Refraction: 1.587
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7676.79
ACD/KOC (pH 5.5): 21018.53
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7676.79
ACD/KOC (pH 7.4): 21018.53
Polar Surface Area: 0 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 154.7±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00736 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):  0.7841
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -0.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3730
     BioHC Half-Life (days)     :   2.3603

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.981 Pa (0.00736 mm Hg)
  Log Koa (Koawin est  ): 5.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.1510 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.190000 E-17 cm3/molecule-sec
      Half-Life =     6.032 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 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 = 3.262 (BCF = 1827)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00515 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.444  hours
    Half-Life from Model Lake :      122.5  hours   (5.106 days)

 Removal In Wastewater Treatment:
    Total removal:              88.04  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    70.89  percent
    Total to Air:               16.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           1.08         1000       
   Water     12.2            360          1000       
   Soil      68.4            720          1000       
   Sediment  19.2            3.24e+003    0          
     Persistence Time: 498 hr

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