ChemSpider 2D Image | (1E)-1,3-Dichloro-1,3,3-trifluoro-2-(trifluoromethyl)-1-propene | C4Cl2F6

(1E)-1,3-Dichloro-1,3,3-trifluoro-2-(trifluoromethyl)-1-propene

  • Molecular FormulaC4Cl2F6
  • Average mass232.939 Da
  • Monoisotopic mass231.928131 Da
  • ChemSpider ID4521058

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1,3-Dichlor-1,3,3-trifluor-2-(trifluormethyl)-1-propen [German] [ACD/IUPAC Name]
(1E)-1,3-Dichloro-1,3,3-trifluoro-2-(trifluoromethyl)-1-propene [ACD/IUPAC Name]
(1E)-1,3-Dichloro-1,3,3-trifluoro-2-(trifluorométhyl)-1-propène [French] [ACD/IUPAC Name]
1-Propene, 1,3-dichloro-1,3,3-trifluoro-2-(trifluoromethyl)-, (1E)- [ACD/Index Name]
1-propene, 1,3-dichloro-2-trifluoromethyl-1,3,3-trifluoro-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 80.3±35.0 °C at 760 mmHg
Vapour Pressure: 95.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±3.0 kJ/mol
Flash Point: 7.4±19.4 °C
Index of Refraction: 1.351
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1221.33
ACD/KOC (pH 5.5): 5638.39
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1221.33
ACD/KOC (pH 7.4): 5638.39
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 17.9±3.0 dyne/cm
Molar Volume: 143.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  219  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.27
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.593 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 :   2.29E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.887E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  1.971  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2905
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6130  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4725
 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):  2.88E+004 Pa (216 mm Hg)
  Log Koa (Koawin est  ): 1.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-010 
       Octanol/air (Koa) model:  1.58E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-009 
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  1.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8019 E-12 cm3/molecule-sec
      Half-Life =     3.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.010010 E-17 cm3/molecule-sec
      Half-Life =   114.485 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.05E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2074
      Log Koc:  3.317 

 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 = 2.212 (BCF = 163.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.29 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.558  hours
    Half-Life from Model Lake :        145  hours   (6.04 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.90  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    11.73  percent
    Total to Air:               88.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.3            88.7         1000       
   Water     55              4.32e+003    1000       
   Soil      1.69            8.64e+003    1000       
   Sediment  13              3.89e+004    0          
     Persistence Time: 166 hr

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