ChemSpider 2D Image | Tetrachloropropane; | C3H4Cl4

Tetrachloropropane;

  • Molecular FormulaC3H4Cl4
  • Average mass181.876 Da
  • Monoisotopic mass179.906708 Da
  • ChemSpider ID27078

More details:

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

1,1,2,3-TETRACHLOROPROPANE [ACD/IUPAC Name]
1,1,2,3-Tétrachloropropane [French] [ACD/IUPAC Name]
1,1,2,3-Tetrachlorpropan [German] [ACD/IUPAC Name]
18495-30-2 [RN]
242-379-7 [EINECS]
Propane, 1,1,2,3-tetrachloro- [ACD/Index Name]
Tetrachloropropane;
"1,1,2,3-TETRACHLOROPROPANE"
[18495-30-2] [RN]
1,1,2,3-tetrachloropropene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1031 (estimated with error: 72) NIST Spectra mainlib_7522, replib_230369

    • Retention Index (Normal Alkane):

      1008.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 18495302; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 177.7±8.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 63.6±15.8 °C
Index of Refraction: 1.479
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.28
ACD/KOC (pH 5.5): 582.94
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.28
ACD/KOC (pH 7.4): 582.94
Polar Surface Area: 0 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 124.3±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.989  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  179.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  275.3
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.62 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:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.597E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2154
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.1829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1235
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4717
 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):  120 Pa (0.899 mm Hg)
  Log Koa (Koawin est  ): 3.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-008 
       Octanol/air (Koa) model:  1.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.04E-007 
       Mackay model           :  2E-006 
       Octanol/air (Koa) model:  1.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3242 E-12 cm3/molecule-sec
      Half-Life =    32.996 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.523E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.442  years  
  Kb Half-Life at pH 7:      14.422  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.366 (BCF = 23.25)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      224.4  hours   (9.351 days)
    Half-Life from Model Lake :       2561  hours   (106.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.61  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            792          1000       
   Water     18.3            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  0.224           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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