ChemSpider 2D Image | Flurothyl | C4H4F6O

Flurothyl

  • Molecular FormulaC4H4F6O
  • Average mass182.064 Da
  • Monoisotopic mass182.016632 Da
  • ChemSpider ID9155

More details:

Featured data source
The Merck Index Online

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

1,1,1-Trifluor-2-(2,2,2-trifluorethoxy)ethan [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-2-(2,2,2-trifluoroethoxy)ethane [ACD/IUPAC Name]
1,1,1-Trifluoro-2-(2,2,2-trifluoroéthoxy)éthane [French] [ACD/IUPAC Name]
1,1'-Oxybis[2,2,2-trifluoroethane]
2,2,2-trifluoroethyl ether
333-36-8 [RN]
9Z467FG2YK
Bis(2,2,2-trifluoroethyl) Ether
bis(trifluoroethyl) ether
Ethane, 2,2'-oxybis[1,1,1-trifluoro- [ACD/Index Name]
More...

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

1337 [DBID]
1811927 [DBID]
15213_FLUKA [DBID]
287571_ALDRICH [DBID]
BRN 1811927 [DBID]
SKF 6539 [DBID]
ZINC01482071 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 63.9±0.0 °C at 760 mmHg
Vapour Pressure: 180.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: 1.7±0.0 °C
Index of Refraction: 1.277
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.90
ACD/KOC (pH 5.5): 217.08
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.90
ACD/KOC (pH 7.4): 217.08
Polar Surface Area: 9 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 13.9±3.0 dyne/cm
Molar Volume: 133.7±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  9.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  181  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  63.9 deg C
    VP  (exp database):  1.56E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1333
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-002  atm-m3/mole
   Group Method:   5.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.253E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  0.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7273
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7622  (months      )
   Biowin4 (Primary Survey Model) :   3.0265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3751
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6308
 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):  2.08E+004 Pa (156 mm Hg)
  Log Koa (Koawin est  ): 1.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-010 
       Octanol/air (Koa) model:  4.83E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-009 
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  3.86E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0995 E-12 cm3/molecule-sec
      Half-Life =   107.529 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.79
      Log Koc:  1.862 

 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 = 0.748 (BCF = 5.598)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00523 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.528  hours
    Half-Life from Model Lake :      129.8  hours   (5.409 days)

 Removal In Wastewater Treatment:
    Total removal:              67.65  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.96  percent
    Total to Air:               66.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       45.2            1.58e+004    1000       
   Water     45.9            1.44e+003    1000       
   Soil      8.74            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 191 hr

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