ChemSpider 2D Image | 1,2,2,3-TETRACHLOROPROPANE | C3H4Cl4

1,2,2,3-TETRACHLOROPROPANE

  • Molecular FormulaC3H4Cl4
  • Average mass181.876 Da
  • Monoisotopic mass179.906708 Da
  • ChemSpider ID23958

More details:






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

1,2,2,3-TETRACHLOROPROPANE [ACD/IUPAC Name]
1,2,2,3-Tétrachloropropane [French] [ACD/IUPAC Name]
1,2,2,3-Tetrachlorpropan [German] [ACD/IUPAC Name]
236-043-9 [EINECS]
MFCD00039362 [MDL number]
Propane, 1,2,2,3-tetrachloro- [ACD/Index Name]
"1,2,2,3-TETRACHLOROPROPANE"
[13116-53-5]
1,2,2,3-Tetrachloropropane 99%
13116-53-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1734971 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 176.3±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 62.5±15.8 °C
Index of Refraction: 1.483
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: 2.46
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.29
ACD/KOC (pH 5.5): 745.33
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.29
ACD/KOC (pH 7.4): 745.33
Polar Surface Area: 0 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 123.6±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) =  3.42
    Log Kow (Exper. database match) =  2.72
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  165 deg C
    VP  (exp database):  3.05E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  256.3
       log Kow used: 2.72 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  480 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.6 mg/L
    Wat Sol (Exper. database match) =  480.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 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]:  1.849E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (exp database)
  Log Kaw used:  -1.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.807
      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)    :   0.3419
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4952
 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):  407 Pa (3.05 mm Hg)
  Log Koa (Koawin est  ): 3.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-009 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-007 
       Mackay model           :  5.9E-007 
       Octanol/air (Koa) model:  1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1775 E-12 cm3/molecule-sec
      Half-Life =    60.273 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.667E-005  L/mol-sec
  Kb Half-Life at pH 8:     598.869  years  
  Kb Half-Life at pH 7:    5988.687  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.394 (BCF = 24.8)
       log Kow used: 2.72 (expkow database)

 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:              46.30  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.75  percent
    Total to Air:               43.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.6            1.45e+003    1000       
   Water     25.9            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.345           1.3e+004     0          
     Persistence Time: 360 hr




                    

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