ChemSpider 2D Image | Dichloroacetylene | C2Cl2

Dichloroacetylene

  • Molecular FormulaC2Cl2
  • Average mass94.927 Da
  • Monoisotopic mass93.937706 Da
  • ChemSpider ID22649

More details:






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

Dichloracetylen [German] [ACD/IUPAC Name]
Dichloroacetylene [ACD/IUPAC Name] [Wiki]
Dichloroacétylène [French] [ACD/IUPAC Name]
DICHLOROETHYNE
Ethyne, 1,2-dichloro- [ACD/Index Name]
1,2-dichloroacetylene
7572-29-4 [RN]
acetylene, dichloro-
C2Cl2
DCA
More...

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

95I833JV4S [DBID]
C11089 [DBID]
CCRIS 5411 [DBID]
HSDB 7200 [DBID]
UNII:95I833JV4S [DBID]
UNII-95I833JV4S [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 74.1±23.0 °C at 760 mmHg
Vapour Pressure: 121.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±3.0 kJ/mol
Flash Point: 7.3±20.0 °C
Index of Refraction: 1.474
Molar Refractivity: 19.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.87
ACD/KOC (pH 5.5): 643.39
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.87
ACD/KOC (pH 7.4): 643.39
Polar Surface Area: 0 Å2
Polarizability: 7.5±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 67.6±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  571  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -66 deg C
    BP  (exp database):  33 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.346e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12200 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.299E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -0.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4796
   Biowin2 (Non-Linear Model)     :   0.1146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4319
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8068
 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):  7.61E+004 Pa (571 mm Hg)
  Log Koa (Koawin est  ): 1.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-011 
       Octanol/air (Koa) model:  3.9E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-009 
       Mackay model           :  3.15E-009 
       Octanol/air (Koa) model:  3.12E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1907 E-12 cm3/molecule-sec
      Half-Life =     8.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000061 E-17 cm3/molecule-sec
      Half-Life = 18680.595 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.29E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.159 (BCF = 1.444)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0203 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.022  hours
    Half-Life from Model Lake :      92.85  hours   (3.869 days)

 Removal In Wastewater Treatment:
    Total removal:              88.78  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.45  percent
    Total to Air:               88.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.4            215          1000       
   Water     53.9            900          1000       
   Soil      1.63            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 147 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  571  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -66 deg C
    BP  (exp database):  33 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.346e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12200 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.299E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -0.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4796
   Biowin2 (Non-Linear Model)     :   0.1146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4319
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8068
 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):  7.61E+004 Pa (571 mm Hg)
  Log Koa (Koawin est  ): 1.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-011 
       Octanol/air (Koa) model:  3.9E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-009 
       Mackay model           :  3.15E-009 
       Octanol/air (Koa) model:  3.12E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1907 E-12 cm3/molecule-sec
      Half-Life =     8.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000061 E-17 cm3/molecule-sec
      Half-Life = 18680.595 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.29E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.159 (BCF = 1.444)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0203 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.022  hours
    Half-Life from Model Lake :      92.85  hours   (3.869 days)

 Removal In Wastewater Treatment:
    Total removal:              88.78  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.45  percent
    Total to Air:               88.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.4            215          1000       
   Water     53.9            900          1000       
   Soil      1.63            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 147 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form