ChemSpider 2D Image | 2,2,3,3-TETRAFLUOROPROPYL DIFLUOROMETHYL ETHER | C4H4F6O

2,2,3,3-TETRAFLUOROPROPYL DIFLUOROMETHYL ETHER

  • Molecular FormulaC4H4F6O
  • Average mass182.064 Da
  • Monoisotopic mass182.016632 Da
  • ChemSpider ID2018678

More details:

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

2,2,3,3-TETRAFLUOROPROPYL DIFLUOROMETHYL ETHER
3-(Difluormethoxy)-1,1,2,2-tetrafluorpropan [German] [ACD/IUPAC Name]
3-(Difluoromethoxy)-1,1,2,2-tetrafluoropropane [ACD/IUPAC Name]
3-(Difluorométhoxy)-1,1,2,2-tétrafluoropropane [French] [ACD/IUPAC Name]
35042-99-0 [RN]
Difluoromethyl 2,2,3,3-tetrafluoropropyl ether
Propane, 3-(difluoromethoxy)-1,1,2,2-tetrafluoro- [ACD/Index Name]
[35042-99-0] [RN]
1-(difluoromethoxy)-2,2,3,3-tetrafluoropropane
1,1,2,2-tetrafluoro-3-(difluoromethoxy)-propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00236119 [DBID]
ZINC02560092 [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: 62.0±40.0 °C at 760 mmHg
Vapour Pressure: 193.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.2±3.0 kJ/mol
Flash Point: -3.7±23.2 °C
Index of Refraction: 1.275
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: 1.42
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 180.75
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.99
ACD/KOC (pH 7.4): 180.75
Polar Surface Area: 9 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 13.5±3.0 dyne/cm
Molar Volume: 134.4±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  3.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -125.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1939
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1550 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.390E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  0.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1296
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2919
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0611
 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):  2.07E+005 Pa (1.55E+003 mm Hg)
  Log Koa (Koawin est  ): 1.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-011 
       Octanol/air (Koa) model:  3.12E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-010 
       Mackay model           :  1.16E-009 
       Octanol/air (Koa) model:  2.5E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0165 E-12 cm3/molecule-sec
      Half-Life =   647.170 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.76
      Log Koc:  1.943 

 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 = 0.601 (BCF = 3.993)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.0942 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.385  hours
    Half-Life from Model Lake :      128.3  hours   (5.344 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.33  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.40  percent
    Total to Air:               96.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.8            1.55e+004    1000       
   Water     47.3            900          1000       
   Soil      0.816           1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 166 hr

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