ChemSpider 2D Image | 2,6-Octadiyne | C8H10

2,6-Octadiyne

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID120352

More details:






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

2,6-Octadiin [German] [ACD/IUPAC Name]
2,6-Octadiyne [ACD/Index Name] [ACD/IUPAC Name]
2,6-Octadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
Octa-2,6-diin
octa-2,6-diyne
764-73-8 [RN]
TL8005225

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

Density: 0.8±0.1 g/cm3
Boiling Point: 154.3±23.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.5±0.8 kJ/mol
Flash Point: 34.2±16.7 °C
Index of Refraction: 1.464
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.52
ACD/KOC (pH 5.5): 609.01
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.52
ACD/KOC (pH 7.4): 609.01
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 127.2±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  122.2
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-003  atm-m3/mole
   Group Method:   2.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.224E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -1.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4959
   Biowin6 (MITI Non-Linear Model):   0.5887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4288
     BioHC Half-Life (days)     :   2.6841

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  559 Pa (4.19 mm Hg)
  Log Koa (Koawin est  ): 3.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-009 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-007 
       Mackay model           :  4.3E-007 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5696 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.269 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.12E-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 = 1.486 (BCF = 30.64)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.63  hours
    Half-Life from Model Lake :        126  hours   (5.25 days)

 Removal In Wastewater Treatment:
    Total removal:              13.99  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.16  percent
    Total to Air:                9.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.769           4.53         1000       
   Water     21.9            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.272           3.24e+003    0          
     Persistence Time: 380 hr




                    

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