ChemSpider 2D Image | Enflurane | C3H2ClF5O

Enflurane

  • Molecular FormulaC3H2ClF5O
  • Average mass184.492 Da
  • Monoisotopic mass183.971436 Da
  • ChemSpider ID3113

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Featured data source



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

13838-16-9 [RN]
237-553-4 [EINECS]
2-Chlor-1-(difluormethoxy)-1,1,2-trifluorethan [German] [ACD/IUPAC Name]
2-Chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane [ACD/IUPAC Name]
2-Chloro-1-(difluorométhoxy)-1,1,2-trifluoroéthane [French] [ACD/IUPAC Name]
2-Chloro-1,1,2-trifluoroethyl difluoromethyl ether
3015
enflurane [French] [INN]
Enflurane, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91I69L5AY5 [DBID]
UNII:91I69L5AY5 [DBID]
AIDS213020 [DBID]
AIDS-213020 [DBID]
BRN 1903921 [DBID]
C 347 [DBID]
C07516 [DBID]
CHEBI:4792 [DBID]
D00543 [DBID]
MFCD00069095 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      252 (estimated with error: 89) NIST Spectra mainlib_187240
    • Retention Index (Normal Alkane):

      486 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 13838169; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      478 (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: 13838169; 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
      462 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13838169; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      494 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Description: 30 0C (1 min) ^ 15 0C/min -> 45 0C ^ 3 0C/min -> 120 0C; CAS no: 13838169; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 47, 1989, 525-532.) NIST Spectra nist ri
      840 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 13838169; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 59.9±35.0 °C at 760 mmHg
Vapour Pressure: 210.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: -10.0±25.9 °C
Index of Refraction: 1.301
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.46
ACD/KOC (pH 5.5): 269.56
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.46
ACD/KOC (pH 7.4): 269.56
Polar Surface Area: 9 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 15.8±3.0 dyne/cm
Molar Volume: 123.8±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) =  2.06
    Log Kow (Exper. database match) =  2.10
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -108.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  227  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  56.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  842.3
       log Kow used: 2.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5620 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4017.1 mg/L
    Wat Sol (Exper. database match) =  5620.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.542E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (exp database)
  Log Kaw used:  -0.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0170
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2190
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1018
 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):  2.99E+004 Pa (224 mm Hg)
  Log Koa (Koawin est  ): 2.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-010 
       Octanol/air (Koa) model:  6E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-009 
       Mackay model           :  8.04E-009 
       Octanol/air (Koa) model:  4.8E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0047 E-12 cm3/molecule-sec
      Half-Life =  2287.564 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.58
      Log Koc:  1.677 

 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 = 0.917 (BCF = 8.26)
       log Kow used: 2.10 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      129.7  hours   (5.404 days)

 Removal In Wastewater Treatment:
    Total removal:              83.19  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.83  percent
    Total to Air:               82.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.5            2.16e+004    1000       
   Water     45.3            900          1000       
   Soil      5.99            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 176 hr




                    

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