ChemSpider 2D Image | 1,1,1,3,3-Pentafluoro-2-(fluoromethoxy)-3-methoxypropane | C5H6F6O2

1,1,1,3,3-Pentafluoro-2-(fluoromethoxy)-3-methoxypropane

  • Molecular FormulaC5H6F6O2
  • Average mass212.090 Da
  • Monoisotopic mass212.027206 Da
  • ChemSpider ID110786

More details:

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

1,1,1,3,3-Pentafluor-2-(fluormethoxy)-3-methoxypropan [German] [ACD/IUPAC Name]
1,1,1,3,3-Pentafluoro-2-(fluoromethoxy)-3-methoxypropane [ACD/IUPAC Name]
1,1,1,3,3-Pentafluoro-2-(fluorométhoxy)-3-méthoxypropane [French] [ACD/IUPAC Name]
Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- [ACD/Index Name]
2-(Fluoromethoxy)-3-methoxy-1,1,1,3,3-pentafluoropropane
58109-33-4 [RN]
59823-52-8 [RN]
fluoromethyl 2-methoxy-2,2-difluoro-1-(trifluoromethyl)ethyl ether
Propane, 2-(fluoromethoxy)-3-methoxy-1,1,1,3,3-pentafluoro-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 103.0±40.0 °C at 760 mmHg
Vapour Pressure: 38.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 21.6±23.2 °C
Index of Refraction: 1.303
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.28
ACD/KOC (pH 5.5): 197.22
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.28
ACD/KOC (pH 7.4): 197.22
Polar Surface Area: 18 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 16.2±3.0 dyne/cm
Molar Volume: 157.0±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  334  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1657
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4862.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.625E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -1.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7525
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2321
 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):  4.43E+004 Pa (332 mm Hg)
  Log Koa (Koawin est  ): 2.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-011 
       Octanol/air (Koa) model:  2.12E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.45E-009 
       Mackay model           :  5.42E-009 
       Octanol/air (Koa) model:  1.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0935 E-12 cm3/molecule-sec
      Half-Life =   114.343 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.93E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.26
      Log Koc:  1.154 

 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 = 0.526 (BCF = 3.354)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.261  hours
    Half-Life from Model Lake :      146.8  hours   (6.116 days)

 Removal In Wastewater Treatment:
    Total removal:              32.67  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               31.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.5            2.74e+003    1000       
   Water     44              1.44e+003    1000       
   Soil      20.3            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 230 hr

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