ChemSpider 2D Image | TETRACHLOROPROPENE | C3H2Cl4

TETRACHLOROPROPENE

  • Molecular FormulaC3H2Cl4
  • Average mass179.860 Da
  • Monoisotopic mass177.891068 Da
  • ChemSpider ID23614

More details:

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

1,1,2,3-Tetrachlor-1-propen [German] [ACD/IUPAC Name]
1,1,2,3-Tetrachloro-1-propene [ACD/IUPAC Name]
1,1,2,3-Tétrachloro-1-propène [French] [ACD/IUPAC Name]
1,1,2,3-Tetrachloroprop-1-ene
1,1,2,3-tetrachloropropene
10436-39-2 [RN]
1-Propene, 1,1,2,3-tetrachloro- [ACD/Index Name]
233-920-8 [EINECS]
TETRACHLOROPROPENE
"1,1,2,3-TETRACHLOROPROPENE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

413S8C56GB [DBID]
BRN 1744014 [DBID]
HSDB 6827 [DBID]
UNII:413S8C56GB [DBID]
UNII-413S8C56GB [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 173.8±35.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 62.3±23.3 °C
Index of Refraction: 1.513
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 244.23
ACD/KOC (pH 5.5): 1781.51
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 244.23
ACD/KOC (pH 7.4): 1781.51
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 116.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  167 deg C
    VP  (exp database):  2.68E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.15
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.832E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -0.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2164
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1090  (months      )
   Biowin4 (Primary Survey Model) :   3.1858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8034
 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):  357 Pa (2.68 mm Hg)
  Log Koa (Koawin est  ): 3.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-009 
       Octanol/air (Koa) model:  8.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-007 
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  7.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1291 E-12 cm3/molecule-sec
      Half-Life =     9.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   113.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000461 E-17 cm3/molecule-sec
      Half-Life =  2488.258 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.87E-007 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.821 (BCF = 66.27)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.0127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.43  hours
    Half-Life from Model Lake :      128.1  hours   (5.336 days)

 Removal In Wastewater Treatment:
    Total removal:              83.84  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:               78.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.5            226          1000       
   Water     32.2            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 265 hr

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