ChemSpider 2D Image | 1,2,3,4-Tetrachlorobutane | C4H6Cl4

1,2,3,4-Tetrachlorobutane

  • Molecular FormulaC4H6Cl4
  • Average mass195.902 Da
  • Monoisotopic mass193.922363 Da
  • ChemSpider ID17803

More details:






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

(±)-1,2,3,4-Tetrachlorobutane
1,2,3,4-Tetrachlorbutan [German] [ACD/IUPAC Name]
1,2,3,4-Tetrachlorobutane [ACD/IUPAC Name]
1,2,3,4-Tétrachlorobutane [French] [ACD/IUPAC Name]
222-287-3 [EINECS]
249-059-6 [EINECS]
Butane, 1,2,3,4-tetrachloro- [ACD/Index Name]
dl-1,2,3,4-tetrachlorobutane
"1,2,3,4-TETRACHLOROBUTANE"|"1,2,3,4-TETRACHLOROBUTANE"
(R*,S*)-1,2,3,4-tetrachlorobutane
More...

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

AI3-08519 [DBID]
NSC 227860 [DBID]
NSC227860 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 212.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 84.3±15.8 °C
Index of Refraction: 1.478
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.43
ACD/KOC (pH 5.5): 671.04
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.43
ACD/KOC (pH 7.4): 671.04
Polar Surface Area: 0 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 140.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  89.24
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-003  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.199E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -0.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2087
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0735  (months      )
   Biowin4 (Primary Survey Model) :   3.1627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4977
 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):  22.1 Pa (0.166 mm Hg)
  Log Koa (Koawin est  ): 4.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  3.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  2.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4466 E-12 cm3/molecule-sec
      Half-Life =    23.948 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.9
      Log Koc:  2.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.626E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.880E+004  years  
  Kb Half-Life at pH 7: 2.880E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.745 (BCF = 55.54)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3503  hours   (146 days)
    Half-Life from Model Lake : 3.834E+004  hours   (1597 days)

 Removal In Wastewater Treatment:
    Total removal:               7.44  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.69            575          1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.14e+003 hr




                    

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