ChemSpider 2D Image | Sevoflurane | C4H3F7O

Sevoflurane

  • Molecular FormulaC4H3F7O
  • Average mass200.055 Da
  • Monoisotopic mass200.007217 Da
  • ChemSpider ID5017

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1,1,1,3,3,3-Hexafluor-2-(fluormethoxy)propan [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-(fluorométhoxy)propane [French] [ACD/IUPAC Name]
28523-86-6 [RN]
3028
Fluormethyl-2,2,2-trifluor-1-(trifluormethyl)ethylether
Fluoromethyl 1,1,1,3,3,3-hexafluoro-2-propyl ether
Fluoromethyl 1,1,1,3,3,3-hexafluoropropan-2-yl ether
oxyde de fluorométhyle et de 2,2,2-trifluoro-1-(trifluorométhyl)éthyle
Propane, 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38LVP0K73A [DBID]
BAX 3084 [DBID]
BRN 2041023 [DBID]
C07520 [DBID]
D00547 [DBID]
MFCD00153189 [DBID]
UNII:38LVP0K73A [DBID]
UNII-38LVP0K73A [DBID]
ZINC01530810 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      72 (estimated with error: 89) NIST Spectra mainlib_308798
    • Retention Index (Normal Alkane):

      409 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 28523866; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      498.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 30 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 28523866; Active phase: PoraPLOT; Carrier gas: He; Data type: Normal alkane RI; Authors: Ojanpera, I.; Pihlainen, K.; Vuori, E., Identification limits for volatile organic compounds in the blood by purge-and-trap GC/FTIR, J. Anal. Toxicol., 22, 1998, 290-295.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 49.5±35.0 °C at 760 mmHg
Vapour Pressure: 311.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.1±3.0 kJ/mol
Flash Point: -11.4±21.8 °C
Index of Refraction: 1.266
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.56
ACD/KOC (pH 5.5): 383.42
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.56
ACD/KOC (pH 7.4): 383.42
Polar Surface Area: 9 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 13.0±3.0 dyne/cm
Molar Volume: 139.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  5.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -116.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  222  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  58.5 deg C
    VP  (exp database):  1.93E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1406
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.156E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  0.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7359
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4390
 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):  2.57E+004 Pa (193 mm Hg)
  Log Koa (Koawin est  ): 0.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-010 
       Octanol/air (Koa) model:  1.81E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-009 
       Mackay model           :  9.33E-009 
       Octanol/air (Koa) model:  1.45E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0678 E-12 cm3/molecule-sec
      Half-Life =   157.751 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.9
      Log Koc:  2.120 

 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 = 0.646 (BCF = 4.424)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.448  hours
    Half-Life from Model Lake :      134.4  hours   (5.6 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.64  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.40  percent
    Total to Air:               98.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.7            3.52e+003    1000       
   Water     50.6            4.32e+003    1000       
   Soil      0.581           8.64e+003    1000       
   Sediment  0.158           3.89e+004    0          
     Persistence Time: 180 hr




                    

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