ChemSpider 2D Image | 2,4,6-Octatriyne | C8H6

2,4,6-Octatriyne

  • Molecular FormulaC8H6
  • Average mass102.133 Da
  • Monoisotopic mass102.046951 Da
  • ChemSpider ID120582

More details:






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

1072-20-4 [RN]
2,4,6-Octatriin [German] [ACD/IUPAC Name]
2,4,6-Octatriyne [ACD/Index Name] [ACD/IUPAC Name]
2,4,6-Octatriyne [French] [ACD/IUPAC Name]
Octa-2,4,6-triyne

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

Density: 0.9±0.1 g/cm3
Boiling Point: 153.7±23.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.4±0.8 kJ/mol
Flash Point: 33.1±16.7 °C
Index of Refraction: 1.511
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.38
ACD/KOC (pH 5.5): 1235.00
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.38
ACD/KOC (pH 7.4): 1235.00
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 110.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Modified Grain method)
    Subcooled liquid VP: 2.07 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):  63.1
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -0.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4091
   Biowin6 (MITI Non-Linear Model):   0.4052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2960
     BioHC Half-Life (days)     :   1.9770

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  276 Pa (2.07 mm Hg)
  Log Koa (Koawin est  ): 3.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  1.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-007 
       Mackay model           :  8.7E-007 
       Octanol/air (Koa) model:  1.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1020 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.009000 E-17 cm3/molecule-sec
      Half-Life =   127.333 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.757 (BCF = 57.1)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00678 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.119  hours
    Half-Life from Model Lake :      96.95  hours   (4.039 days)

 Removal In Wastewater Treatment:
    Total removal:              73.75  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.77  percent
    Total to Air:               68.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            2.21         1000       
   Water     33.5            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.803           3.24e+003    0          
     Persistence Time: 187 hr




                    

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