ChemSpider 2D Image | 1,1,2,3-TETRACHLORO-2-PROPENE | C3H2Cl4

1,1,2,3-TETRACHLORO-2-PROPENE

  • Molecular FormulaC3H2Cl4
  • Average mass179.860 Da
  • Monoisotopic mass177.891068 Da
  • ChemSpider ID4522907
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-1,2,3,3-Tetrachlor-1-propen [German] [ACD/IUPAC Name]
(1Z)-1,2,3,3-Tétrachloro-1-propène [French] [ACD/IUPAC Name]
(1Z)-1,2,3,3-Tetrachloro-1-propene [ACD/IUPAC Name]
1,1,2,3-TETRACHLORO-2-PROPENE
1-Propene, 1,2,3,3-tetrachloro-, (1Z)- [ACD/Index Name]
20589-85-9 [RN]
trans-1,1,2,3-Tetrachloro-2-propene
(1Z)-1,2,3,3-TETRACHLOROPROP-1-ENE
1,2,3,3-Tetrachloro-1-propene [ACD/IUPAC Name]
1,2,3,3-Tetrachloroprop-1-ene
More...

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

BRN 1721075 [DBID]
CCRIS 1277 [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: 165.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 62.2±23.3 °C
Index of Refraction: 1.512
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.67
ACD/KOC (pH 5.5): 1952.92
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.67
ACD/KOC (pH 7.4): 1952.92
Polar Surface Area: 0 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 117.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  162 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  162.7
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.24 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 :   6.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.331E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -0.595  (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)    :   0.1369
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5381
 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):  277 Pa (2.08 mm Hg)
  Log Koa (Koawin est  ): 3.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-008 
       Octanol/air (Koa) model:  8.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-007 
       Mackay model           :  8.65E-007 
       Octanol/air (Koa) model:  7.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1927 E-12 cm3/molecule-sec
      Half-Life =     3.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.202 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.28E-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 = 1.581 (BCF = 38.12)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00621 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.495  hours
    Half-Life from Model Lake :      128.8  hours   (5.365 days)

 Removal In Wastewater Treatment:
    Total removal:              71.70  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.19  percent
    Total to Air:               68.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18              75.3         1000       
   Water     35.5            1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  0.809           1.3e+004     0          
     Persistence Time: 245 hr




                    

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