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ChemSpider 2D Image | Tetrachloropropane | C3H4Cl4

Tetrachloropropane

  • Molecular FormulaC3H4Cl4
  • Average mass181.876 Da
  • Monoisotopic mass179.906708 Da
  • ChemSpider ID12579

More details:






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

1,1,1,2-TETRACHLOROPROPANE [ACD/IUPAC Name]
1,1,1,2-Tétrachloropropane [French] [ACD/IUPAC Name]
1,1,1,2-Tetrachlorpropan [German] [ACD/IUPAC Name]
212-381-2 [EINECS]
Propane, 1,1,1,2-tetrachloro- [ACD/Index Name]
Propane, tetrachloro-
Tetrachloropropane
"1,1,1,2-TETRACHLOROPROPANE"
812-03-3 [RN]
CH3CHClCCl3
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      848 (estimated with error: 72) NIST Spectra mainlib_230059
    • Retention Index (Normal Alkane):

      919.2 (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: 812033; 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

Density: 1.5±0.1 g/cm3
Boiling Point: 145.6±8.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 39.9±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: 2.83
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.25
ACD/KOC (pH 5.5): 1040.75
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.25
ACD/KOC (pH 7.4): 1040.75
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):  126.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -64 deg C
    BP  (exp database):  152.5 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:   5.60E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-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):  435 Pa (3.26 mm Hg)
  Log Koa (Koawin est  ): 4.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-009 
       Octanol/air (Koa) model:  6.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-007 
       Mackay model           :  5.52E-007 
       Octanol/air (Koa) model:  5.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0998 E-12 cm3/molecule-sec
      Half-Life =   107.145 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-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 :  7.939E-006  L/mol-sec
  Kb Half-Life at pH 8:    2766.441  years  
  Kb Half-Life at pH 7: 2.766E+004  years  

 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:  0.00056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.786  hours
    Half-Life from Model Lake :      143.5  hours   (5.978 days)

 Removal In Wastewater Treatment:
    Total removal:              27.03  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.95  percent
    Total to Air:               17.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.34            2.57e+003    1000       
   Water     9.82            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.58            1.3e+004     0          
     Persistence Time: 1.11e+003 hr




                    

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