ChemSpider 2D Image | 1,1,2,2-Tetrachloropropane | C3H4Cl4

1,1,2,2-Tetrachloropropane

  • Molecular FormulaC3H4Cl4
  • Average mass181.876 Da
  • Monoisotopic mass179.906708 Da
  • ChemSpider ID75022

More details:






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

1,1,2,2-Tetrachloropropane [ACD/IUPAC Name]
1,1,2,2-Tétrachloropropane [French] [ACD/IUPAC Name]
1,1,2,2-Tetrachlorpropan [German] [ACD/IUPAC Name]
13116-60-4 [RN]
Propane, 1,1,2,2-tetrachloro- [ACD/Index Name]
1321-28-4 [RN]
MFCD20621308

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

8J40616P0X [DBID]
UNII:8J40616P0X [DBID]
UNII-8J40616P0X [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      895 (estimated with error: 72) NIST Spectra mainlib_7519
    • Retention Index (Normal Alkane):

      1025.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Description: 6 min at 35 0C; 35 - 100 0C at 5 deg/min; 100 - 250 0C at 10 deg/min; hold 15 min at 250 0C; CAS no: 13116604; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Rosenberg, C.; Aalto, T.; Tornaeus, J.; Hesso, A.; Jappinen, P.; Vainio, H., Identification by capillary gas chromatography-mass spectrometry of volatile organohalogen compounds formed during bleaching of kraft pulp, J. Chromatogr., 552, 1991, 265-272.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 153.9±8.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 45.9±15.8 °C
Index of Refraction: 1.481
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.53
ACD/KOC (pH 5.5): 882.47
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.53
ACD/KOC (pH 7.4): 882.47
Polar Surface Area: 0 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 124.0±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  153 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  74.15
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -1.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0315
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8924  (months      )
   Biowin4 (Primary Survey Model) :   3.0295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1928
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1978
 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):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 4.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  6.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  5.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1040 E-12 cm3/molecule-sec
      Half-Life =   102.812 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.4
      Log Koc:  2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.462  days   
  Kb Half-Life at pH 7:      54.621  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.880 (BCF = 75.88)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.002 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.771  hours
    Half-Life from Model Lake :      132.4  hours   (5.517 days)

 Removal In Wastewater Treatment:
    Total removal:              48.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     7.79  percent
    Total to Air:               40.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10              2.47e+003    1000       
   Water     13              1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  0.769           1.3e+004     0          
     Persistence Time: 710 hr




                    

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