ChemSpider 2D Image | 1,1-Difluoro-2-(trifluoromethoxy)ethane | C3H3F5O

1,1-Difluoro-2-(trifluoromethoxy)ethane

  • Molecular FormulaC3H3F5O
  • Average mass150.047 Da
  • Monoisotopic mass150.010406 Da
  • ChemSpider ID2054499

More details:

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

1,1-Difluor-2-(trifluormethoxy)ethan [German] [ACD/IUPAC Name]
1,1-Difluoro-2-(trifluoromethoxy)ethane [ACD/IUPAC Name]
1,1-Difluoro-2-(trifluorométhoxy)éthane [French] [ACD/IUPAC Name]
2,2-Difluoroethyl trifluoromethyl ether
84011-15-4 [RN]
Ethane, 1,1-difluoro-2-(trifluoromethoxy)- [ACD/Index Name]
(2,2-difluoroethoxy)trifluoromethane
[84011-15-4] [RN]
2,2-Difluoroethyl (trifluoromethyl) ether
2,2-Difluoroethyl trifluoromethyl ether|1,1-Difluoro-2-(trifluoromethoxy)ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02093310 [DBID]
ZINC02576918 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 0.4±35.0 °C at 760 mmHg
Vapour Pressure: 1783.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.9±3.0 kJ/mol
Flash Point: -41.6±21.8 °C
Index of Refraction: 1.261
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.41
ACD/KOC (pH 5.5): 173.20
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.41
ACD/KOC (pH 7.4): 173.20
Polar Surface Area: 9 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 12.6±3.0 dyne/cm
Molar Volume: 112.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -9.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -128.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5528
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6206.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  0.164  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1917
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3529
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4390
 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):  3.16E+005 Pa (2.37E+003 mm Hg)
  Log Koa (Koawin est  ): 1.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-012 
       Octanol/air (Koa) model:  3.6E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-010 
       Mackay model           :  7.59E-010 
       Octanol/air (Koa) model:  2.88E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0843 E-12 cm3/molecule-sec
      Half-Life =   126.909 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.65
      Log Koc:  1.442 

 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 = 0.325 (BCF = 2.115)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.0357 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.27  hours
    Half-Life from Model Lake :      116.6  hours   (4.857 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.40  percent
    Total to Air:               92.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.1            3.05e+003    1000       
   Water     47.7            900          1000       
   Soil      1.12            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 165 hr

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