ChemSpider 2D Image | (1R,2R)-1,2-Dichloro-1,2,3,3,4,4-hexafluorocyclobutane | C4Cl2F6

(1R,2R)-1,2-Dichloro-1,2,3,3,4,4-hexafluorocyclobutane

  • Molecular FormulaC4Cl2F6
  • Average mass232.939 Da
  • Monoisotopic mass231.928131 Da
  • ChemSpider ID10325050

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-1,2-Dichlor-1,2,3,3,4,4-hexafluorcyclobutan [German] [ACD/IUPAC Name]
(1R,2R)-1,2-Dichloro-1,2,3,3,4,4-hexafluorocyclobutane [ACD/IUPAC Name]
(1R,2R)-1,2-Dichloro-1,2,3,3,4,4-hexafluorocyclobutane [French] [ACD/IUPAC Name]
Cyclobutane, 1,2-dichloro-1,2,3,3,4,4-hexafluoro-, (1R,2R)- [ACD/Index Name]
3832-15-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510062/
trans-1,2-Dichlorohexafluorocyclobutane

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

Density: 1.8±0.1 g/cm3
Boiling Point: 59.5±0.0 °C at 760 mmHg
Vapour Pressure: 213.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: -2.0±19.4 °C
Index of Refraction: 1.355
Molar Refractivity: 28.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.78
ACD/KOC (pH 5.5): 537.46
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.78
ACD/KOC (pH 7.4): 537.46
Polar Surface Area: 0 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 19.4±5.0 dyne/cm
Molar Volume: 132.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  201  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -24.2 deg C
    BP  (exp database):  59.5 deg C
    VP  (exp database):  2.30E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.58
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77181 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  2.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3219
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6967  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5302
 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):  3.07E+004 Pa (230 mm Hg)
  Log Koa (Koawin est  ): 0.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-011 
       Octanol/air (Koa) model:  3.4E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-009 
       Mackay model           :  7.83E-009 
       Octanol/air (Koa) model:  2.72E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.68E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1915
      Log Koc:  3.282 

 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 = 1.163 (BCF = 14.57)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.64 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:              99.94  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.86  percent
    Total to Air:               99.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.1            1e+005       1000       
   Water     50.1            4.32e+003    1000       
   Soil      0.398           8.64e+003    1000       
   Sediment  0.388           3.89e+004    0          
     Persistence Time: 182 hr

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