ChemSpider 2D Image | roflurane | C3H4BrF3O

roflurane

  • Molecular FormulaC3H4BrF3O
  • Average mass192.962 Da
  • Monoisotopic mass191.939758 Da
  • ChemSpider ID12155

More details:






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

2-Brom-1,1,2-trifluor-1-methoxyethan [German] [ACD/IUPAC Name]
2-Bromo-1,1,2-trifluoro-1-methoxyethane [ACD/IUPAC Name]
2-Bromo-1,1,2-trifluoro-1-méthoxyéthane [French] [ACD/IUPAC Name]
2-Bromo-1,1,2-trifluoroethyl methyl ether
679-90-3 [RN]
Ethane, 2-bromo-1,1,2-trifluoro-1-methoxy- [ACD/Index Name]
QP8Q61T44L
roflurane [INN]
roflurane [French] [INN]
roflurano [Spanish] [INN]
More...

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

1306 [DBID]
DA 893 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 87.0±35.0 °C at 760 mmHg
Vapour Pressure: 72.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: -0.2±10.2 °C
Index of Refraction: 1.370
Molar Refractivity: 25.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.54
ACD/KOC (pH 5.5): 259.29
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.54
ACD/KOC (pH 7.4): 259.29
Polar Surface Area: 9 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 114.4±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1396
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7328.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -1.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0782
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3583
 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):  1.8E+004 Pa (135 mm Hg)
  Log Koa (Koawin est  ): 3.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-010 
       Octanol/air (Koa) model:  3.56E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-009 
       Mackay model           :  1.33E-008 
       Octanol/air (Koa) model:  2.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0281 E-12 cm3/molecule-sec
      Half-Life =   380.382 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.69
      Log Koc:  1.222 

 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 = 0.681 (BCF = 4.8)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.199  hours
    Half-Life from Model Lake :      140.5  hours   (5.853 days)

 Removal In Wastewater Treatment:
    Total removal:              31.63  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.51  percent
    Total to Air:               30.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.8            9.13e+003    1000       
   Water     39.7            900          1000       
   Soil      26.4            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 238 hr




                    

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