ChemSpider 2D Image | Desflurane | C3H2F6O

Desflurane

  • Molecular FormulaC3H2F6O
  • Average mass168.038 Da
  • Monoisotopic mass168.000977 Da
  • ChemSpider ID38403

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Featured data source



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

(±)-2-(Difluoromethoxy)-1,1,1,2-tetrafluoroethane
(±)-2-Difluoromethyl 1,2,2,2-Tetrafluoroethyl Ether
2-(Difluormethoxy)-1,1,1,2-tetrafluorethan [German] [ACD/IUPAC Name]
2-(Difluoromethoxy)-1,1,1,2-tetrafluoroethane [ACD/IUPAC Name]
2-(Difluorométhoxy)-1,1,1,2-tétrafluoroéthane [French] [ACD/IUPAC Name]
57041-67-5 [RN]
6505
CRS35BZ94Q
DESFLURANE, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HFE 236 [DBID]
C07519 [DBID]
CHEBI:4445 [DBID]
D00546 [DBID]
I 653 [DBID]
I-653 [DBID]
MFCD00236716 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 12.4±35.0 °C at 760 mmHg
Vapour Pressure: 1184.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.9±3.0 kJ/mol
Flash Point: -34.3±21.8 °C
Index of Refraction: 1.249
Molar Refractivity: 18.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.58
ACD/KOC (pH 5.5): 175.42
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.58
ACD/KOC (pH 7.4): 175.42
Polar Surface Area: 9 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 11.7±3.0 dyne/cm
Molar Volume: 117.9±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -23.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -139.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  801  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  23.5 deg C
    VP  (exp database):  6.64E+02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5946
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4926.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  0.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2002
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2166
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2471
 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):  8.85E+004 Pa (664 mm Hg)
  Log Koa (Koawin est  ): 0.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-011 
       Octanol/air (Koa) model:  1.34E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-009 
       Mackay model           :  2.71E-009 
       Octanol/air (Koa) model:  1.07E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0060 E-12 cm3/molecule-sec
      Half-Life =  1777.368 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.97E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.28
      Log Koc:  1.665 

 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 = 0.223 (BCF = 1.672)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.071 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.333  hours
    Half-Life from Model Lake :      123.2  hours   (5.135 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.49  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.34  percent
    Total to Air:               96.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.9            5.83e+004    1000       
   Water     47.3            900          1000       
   Soil      0.723           1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 166 hr




                    

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