ChemSpider 2D Image | (2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)-2-penten-1-ol | C6H5F7O2

(2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)-2-penten-1-ol

  • Molecular FormulaC6H5F7O2
  • Average mass242.092 Da
  • Monoisotopic mass242.017776 Da
  • ChemSpider ID4648141
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4,5,5,5-Tetrafluor-4-(trifluormethoxy)-2-penten-1-ol [German] [ACD/IUPAC Name]
(2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)-2-penten-1-ol [ACD/IUPAC Name]
(2E)-4,5,5,5-Tétrafluoro-4-(trifluorométhoxy)-2-pentén-1-ol [French] [ACD/IUPAC Name]
2-Penten-1-ol, 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)-, (2E)- [ACD/Index Name]
261760-21-8 [RN]
4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)pent-2-en-1-ol
4,5,5,5-TETRAFLUORO-4-TRIFLUOROMETHOXY-2-PENTEN-1-OL
MFCD00155979 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 132.3±40.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.1±6.0 kJ/mol
Flash Point: 69.5±23.8 °C
Index of Refraction: 1.340
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.04
ACD/KOC (pH 5.5): 613.16
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.04
ACD/KOC (pH 7.4): 613.16
Polar Surface Area: 29 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 163.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  980.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  959.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7811
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5774  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4056
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2563
 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):  847 Pa (6.35 mm Hg)
  Log Koa (Koawin est  ): 5.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-009 
       Octanol/air (Koa) model:  1.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-007 
       Mackay model           :  2.83E-007 
       Octanol/air (Koa) model:  8.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8090 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.4090 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.146 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.904 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.21
      Log Koc:  1.305 

 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 = 1.046 (BCF = 11.11)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.53  hours   (3.647 days)
    Half-Life from Model Lake :       1085  hours   (45.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           3.94         1000       
   Water     22              4.32e+003    1000       
   Soil      77.7            8.64e+003    1000       
   Sediment  0.132           3.89e+004    0          
     Persistence Time: 1.78e+003 hr




                    

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