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ChemSpider 2D Image | Ethyl Hexafluoroglutaryl Chloride | C7H5ClF6O3

Ethyl Hexafluoroglutaryl Chloride

  • Molecular FormulaC7H5ClF6O3
  • Average mass286.556 Da
  • Monoisotopic mass285.983154 Da
  • ChemSpider ID141651

More details:

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

18381-53-8 [RN]
4-Carbethoxyhexafluorobutyryl chloride
5-Chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate [ACD/IUPAC Name]
Ethyl Hexafluoroglutaryl Chloride
Ethyl-5-chlor-2,2,3,3,4,4-hexafluor-5-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxo-, ethyl ester [ACD/Index Name]
183610-70-0 [RN]
2131-62-6 [RN]
2-Amino-3-(trifluoromethyl)pyridine
More...

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

MFCD00054671 [DBID]
ZINC02515996 [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: 195.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 63.5±16.5 °C
Index of Refraction: 1.363
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1842.38
ACD/KOC (pH 5.5): 7567.55
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1842.38
ACD/KOC (pH 7.4): 7567.55
Polar Surface Area: 43 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 188.9±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  307.2
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -2.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2335
   Biowin2 (Non-Linear Model)     :   0.1043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0698  (months      )
   Biowin4 (Primary Survey Model) :   3.2029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5603
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0483
 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):  181 Pa (1.36 mm Hg)
  Log Koa (Koawin est  ): 3.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-008 
       Octanol/air (Koa) model:  2.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-007 
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  1.95E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9145 E-12 cm3/molecule-sec
      Half-Life =    11.696 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.5
      Log Koc:  2.062 

 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 = 0.814 (BCF = 6.523)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.00023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.037  hours
    Half-Life from Model Lake :      207.8  hours   (8.658 days)

 Removal In Wastewater Treatment:
    Total removal:              11.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                9.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.1            281          1000       
   Water     31.5            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 474 hr

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