ChemSpider 2D Image | 1,5-Octadiyne | C8H10

1,5-Octadiyne

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID455884

More details:

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

1,5-Octadiin [German] [ACD/IUPAC Name]
1,5-Octadiyne [ACD/Index Name] [ACD/IUPAC Name]
1,5-Octadiyne [French] [ACD/IUPAC Name]
764-74-9 [RN]
MFCD07780386

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

  • Gas Chromatography

    • Retention Index (Kovats):

      832 (estimated with error: 39) NIST Spectra mainlib_142714
      800.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 80 m; Column type: Capillary; Start T: 50 C; CAS no: 764749; Active phase: Squalane; Data type: Kovats RI; Authors: Welsch, Th.; Engewald, W.; Berger, P., IX. Das gas-chromatographische Retentionsverhalten isomerer Octine and Octadiine, Chromatographia, 11(1), 1978, 5-9.) 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: 146.4±23.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.8±0.8 kJ/mol
Flash Point: 29.4±16.7 °C
Index of Refraction: 1.460
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.20
ACD/KOC (pH 5.5): 463.25
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.20
ACD/KOC (pH 7.4): 463.25
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 127.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  136.5
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-003  atm-m3/mole
   Group Method:   9.96E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.734E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -0.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.553
      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)    :   0.5449
   Biowin6 (MITI Non-Linear Model):   0.6832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8345
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5921
     BioHC Half-Life (days)     :   3.9091

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  808 Pa (6.06 mm Hg)
  Log Koa (Koawin est  ): 3.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-009 
       Octanol/air (Koa) model:  8.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-007 
       Mackay model           :  2.97E-007 
       Octanol/air (Koa) model:  7.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3989 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.432 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): 2.16E-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 = 1.443 (BCF = 27.74)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.657  hours
    Half-Life from Model Lake :      104.5  hours   (4.353 days)

 Removal In Wastewater Treatment:
    Total removal:              32.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.36  percent
    Total to Air:               28.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.97            6.85         1000       
   Water     25.1            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.281           3.24e+003    0          
     Persistence Time: 276 hr

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