ChemSpider 2D Image | 1,4-Hexadiyne | C6H6

1,4-Hexadiyne

  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID122733

More details:






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

1,4-Hexadiin [German] [ACD/IUPAC Name]
1,4-Hexadiyne [ACD/Index Name] [ACD/IUPAC Name]
1,4-Hexadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
1,4-Hexadiyne (7CI, 8CI, 9CI)
10420-91-4 [RN]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      667 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10420914; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds, Zh. Anal. Khim., 53(8), 1998, 828-835, In original 828-835.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 80.7±13.0 °C at 760 mmHg
Vapour Pressure: 93.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±0.8 kJ/mol
Flash Point: -13.0±14.0 °C
Index of Refraction: 1.455
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.58
ACD/KOC (pH 5.5): 200.93
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.58
ACD/KOC (pH 7.4): 200.93
Polar Surface Area: 0 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 94.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1109
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1418.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.346E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -1.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5296
   Biowin6 (MITI Non-Linear Model):   0.6725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4593
     BioHC Half-Life (days)     :   2.8793

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.97E+003 Pa (44.8 mm Hg)
  Log Koa (Koawin est  ): 2.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-010 
       Octanol/air (Koa) model:  1.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-008 
       Mackay model           :  4.02E-008 
       Octanol/air (Koa) model:  1.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0700 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.660 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): 2.92E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 0.687 (BCF = 4.861)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00235 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.122  hours
    Half-Life from Model Lake :      86.35  hours   (3.598 days)

 Removal In Wastewater Treatment:
    Total removal:              49.34  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.23  percent
    Total to Air:               48.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.26            7.31         1000       
   Water     64.2            360          1000       
   Soil      28.4            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 102 hr




                    

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