ChemSpider 2D Image | 1,5-HEXADIYNE | C6H6


  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID62610

More details:

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

1,5-Hexadiin [German] [ACD/IUPAC Name]
1,5-Hexadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
1,5-HEXADIYNE [ACD/Index Name] [ACD/IUPAC Name]
211-029-5 [EINECS]
628-16-0 [RN]
1,5-HEXADIYNE, 50%
1,5-Hexadiyne, 50% by pentane
1,5-Hexadiyne, 50% in pentane

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

NSC 155174 [DBID]
NSC155174 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 86.2±13.0 °C at 760 mmHg
Vapour Pressure: 75.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.3±0.8 kJ/mol
Flash Point: -11.4±4.1 °C
Index of Refraction: 1.449
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.46
ACD/KOC (pH 5.5): 173.82
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.46
ACD/KOC (pH 7.4): 173.82
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 95.1±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  76.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6 deg C
    BP  (exp database):  86 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1239
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  863.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-003  atm-m3/mole
   Group Method:   1.12E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.313E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -0.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.461
      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)    :   0.5786
   Biowin6 (MITI Non-Linear Model):   0.7558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6226
     BioHC Half-Life (days)     :   4.1933

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.79E+003 Pa (73.4 mm Hg)
  Log Koa (Koawin est  ): 2.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-010 
       Octanol/air (Koa) model:  7.1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-008 
       Mackay model           :  2.45E-008 
       Octanol/air (Koa) model:  5.68E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2976 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.875 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): 1.78E-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 = 0.643 (BCF = 4.4)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      88.99  hours   (3.708 days)

 Removal In Wastewater Treatment:
    Total removal:              33.06  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               31.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.3            15.7         1000       
   Water     52.3            360          1000       
   Soil      37.2            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 134 hr


Click to predict properties on the Chemicalize site

Feedback Form