ChemSpider 2D Image | GY5976200 | C5Cl2F6

GY5976200

  • Molecular FormulaC5Cl2F6
  • Average mass244.950 Da
  • Monoisotopic mass243.928131 Da
  • ChemSpider ID12287

More details:

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

1,2-Dichlor-3,3,4,4,5,5-hexafluorcyclopenten [German] [ACD/IUPAC Name]
1,2-Dichloro-3,3,4,4,5,5-hexafluorocyclopentene [ACD/IUPAC Name]
1,2-Dichloro-3,3,4,4,5,5-hexafluorocyclopentène [French] [ACD/IUPAC Name]
1,2-Dichlorohexafluorocyclopentene
211-895-4 [EINECS]
706-79-6 [RN]
Cyclopentene, 1,2-dichloro-3,3,4,4,5,5-hexafluoro- [ACD/Index Name]
GY5976200
MFCD00019302 [MDL number]
[706-79-6] [RN]
More...

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

545333_ALDRICH [DBID]
BRN 2053012 [DBID]
NSC 41877 [DBID]
NSC41877 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 89.0±40.0 °C at 760 mmHg
Vapour Pressure: 67.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.5±3.0 kJ/mol
Flash Point: 13.7±20.8 °C
Index of Refraction: 1.382
Molar Refractivity: 33.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 276.77
ACD/KOC (pH 5.5): 1948.36
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 276.77
ACD/KOC (pH 7.4): 1948.36
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 20.7±5.0 dyne/cm
Molar Volume: 141.8±5.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -105.8 deg C
    BP  (exp database):  90.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.43
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42933 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 :   2.85E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.312E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  2.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1436
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6751  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2927
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1959
 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):  8.07E+003 Pa (60.5 mm Hg)
  Log Koa (Koawin est  ): 1.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E-010 
       Octanol/air (Koa) model:  7.14E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-008 
       Mackay model           :  2.98E-008 
       Octanol/air (Koa) model:  5.72E-010 

 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 =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1887
      Log Koc:  3.276 

 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 = 2.017 (BCF = 104.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.85 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.597  hours
    Half-Life from Model Lake :      148.7  hours   (6.194 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.91  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.30  percent
    Total to Air:               92.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.8            90.5         1000       
   Water     59.1            4.32e+003    1000       
   Soil      1.06            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 154 hr

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