ChemSpider 2D Image | 1,6-Dichloro-2,4-hexadiyne | C6H4Cl2


  • Molecular FormulaC6H4Cl2
  • Average mass147.002 Da
  • Monoisotopic mass145.969009 Da
  • ChemSpider ID9587344

More details:

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

1,6-Dichlor-2,4-hexadiin [German] [ACD/IUPAC Name]
1,6-Dichloro-2,4-hexadiyne [ACD/IUPAC Name]
1,6-Dichloro-2,4-hexadiyne [French] [ACD/IUPAC Name]
2,4-Hexadiyne, 1,6-dichloro- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 227.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 102.6±16.7 °C
Index of Refraction: 1.520
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.43
ACD/KOC (pH 5.5): 902.41
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.43
ACD/KOC (pH 7.4): 902.41
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 117.0±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0666  (Modified Grain method)
    Subcooled liquid VP: 0.115 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):  261.8
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.920E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -1.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4548
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3758
   Biowin6 (MITI Non-Linear Model):   0.1055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8587
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.3 Pa (0.115 mm Hg)
  Log Koa (Koawin est  ): 4.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  4.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-006 
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  3.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0618 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.374 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005400 E-17 cm3/molecule-sec
      Half-Life =   212.222 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.14E-005 (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 = 1.532 (BCF = 34.02)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.907  hours
    Half-Life from Model Lake :      122.5  hours   (5.103 days)

 Removal In Wastewater Treatment:
    Total removal:              33.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.97  percent
    Total to Air:               29.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            4.74         1000       
   Water     20.3            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 446 hr


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