ChemSpider 2D Image | Isoflurane | C3H2ClF5O

Isoflurane

  • Molecular FormulaC3H2ClF5O
  • Average mass184.492 Da
  • Monoisotopic mass183.971436 Da
  • ChemSpider ID3631

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

1-Chlor-2,2,2-trifluorethyl-difluormethylether
1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether
247-897-7 [EINECS]
26675-46-7 [RN]
2-Chlor-2-(difluormethoxy)-1,1,1-trifluorethan [German] [ACD/IUPAC Name]
2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane [ACD/IUPAC Name]
2-Chloro-2-(difluorométhoxy)-1,1,1-trifluoroéthane [French] [ACD/IUPAC Name]
3286
Aerrane [Trade name]
Compd 469
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS213021 [DBID]
AIDS-213021 [DBID]
BRN 1852087 [DBID]
C07518 [DBID]
CCRIS 3043 [DBID]
D00545 [DBID]
MFCD00066609 [DBID]
PubChem Substance ID 329831176 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 48.5±0.0 °C at 760 mmHg
Vapour Pressure: 323.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.0±3.0 kJ/mol
Flash Point: -10.6±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: 2.33
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.47
ACD/KOC (pH 5.5): 353.25
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.47
ACD/KOC (pH 7.4): 353.25
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) =  1.51
    Log Kow (Exper. database match) =  2.06
       Exper. Ref:  Hansch,C et al. (1995)

 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):  188  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    BP  (exp database):  48.5 deg C
    Subcooled liquid VP: 308 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  911.2
       log Kow used: 2.06 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4470 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) =  4470.00
       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
   Exper Database: 2.87E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.008E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (exp database)
  Log Kaw used:  0.069  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3195
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0967  (months      )
   Biowin4 (Primary Survey Model) :   3.1968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1514
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2325
 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):  4.11E+004 Pa (308 mm Hg)
  Log Koa (Koawin est  ): 1.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-011 
       Octanol/air (Koa) model:  2.4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-009 
       Mackay model           :  5.84E-009 
       Octanol/air (Koa) model:  1.92E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0233 E-12 cm3/molecule-sec
      Half-Life =   458.571 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.24E-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 = 0.886 (BCF = 7.695)
       log Kow used: 2.06 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0287 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.414  hours
    Half-Life from Model Lake :      129.3  hours   (5.388 days)

 Removal In Wastewater Treatment:
    Total removal:              91.79  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.66  percent
    Total to Air:               91.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.3            1.7e+004     1000       
   Water     47.8            1.44e+003    1000       
   Soil      2.68            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 177 hr




                    

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