ChemSpider 2D Image | 1,1,4,4-Tetrachlorobutadiene | C4H2Cl4

1,1,4,4-Tetrachlorobutadiene

  • Molecular FormulaC4H2Cl4
  • Average mass191.871 Da
  • Monoisotopic mass189.891068 Da
  • ChemSpider ID34267

More details:

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

1,1,4,4-Tetrachlor-1,3-butadien [German] [ACD/IUPAC Name]
1,1,4,4-Tetrachloro-1,3-butadiene [ACD/IUPAC Name]
1,1,4,4-Tétrachloro-1,3-butadiène [French] [ACD/IUPAC Name]
1,1,4,4-TETRACHLOROBUTA-1,3-DIENE
1,1,4,4-Tetrachlorobutadiene
1,3-Butadiene, 1,1,4,4-tetrachloro- [ACD/Index Name]
1,3-BUTADIENE,1,1,4,4-TETRACHLORO-
36038-53-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 182.9±35.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 65.4±23.3 °C
Index of Refraction: 1.539
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.74
ACD/KOC (pH 5.5): 1424.76
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.74
ACD/KOC (pH 7.4): 1424.76
Polar Surface Area: 0 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 126.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.23
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.338 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 :   2.09E-002  atm-m3/mole
   Group Method:   7.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -0.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2106
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0824  (months      )
   Biowin4 (Primary Survey Model) :   3.1685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1581
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6304
 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):  305 Pa (2.29 mm Hg)
  Log Koa (Koawin est  ): 3.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-009 
       Octanol/air (Koa) model:  1.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-007 
       Mackay model           :  7.86E-007 
       Octanol/air (Koa) model:  1.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5057 E-12 cm3/molecule-sec
      Half-Life =    21.153 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000339 E-17 cm3/molecule-sec
      Half-Life =  3383.412 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356
      Log Koc:  2.551 

 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 = 2.174 (BCF = 149.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.518  hours
    Half-Life from Model Lake :      132.7  hours   (5.53 days)

 Removal In Wastewater Treatment:
    Total removal:              77.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    12.99  percent
    Total to Air:               64.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12              504          1000       
   Water     15.2            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 566 hr

Click to predict properties on the Chemicalize site


Advertisement