ChemSpider 2D Image | [2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]oxirane | C6H5F7O2

[2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]oxirane

  • Molecular FormulaC6H5F7O2
  • Average mass242.092 Da
  • Monoisotopic mass242.017776 Da
  • ChemSpider ID2057097

More details:

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

[2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]oxirane
243139-60-8 [RN]
4,5-Anhydro-1,3-dideoxy-1,1,1-trifluoro-2-C-fluoro-2-O-(trifluoromethyl)pentitol [ACD/IUPAC Name]
4,5-Anhydro-1,3-didesoxy-1,1,1-trifluor-2-C-fluor-2-O-(trifluormethyl)pentitol [German] [ACD/IUPAC Name]
4,5-Anhydro-1,3-didésoxy-1,1,1-trifluoro-2-C-fluoro-2-O-(trifluorométhyl)pentitol [French] [ACD/IUPAC Name]
MFCD00155980 [MDL number]
Pentitol, 4,5-anhydro-1,3-dideoxy-1,1,1-trifluoro-2-C-fluoro-2-O-(trifluoromethyl)- [ACD/Index Name]
(2,3,3,3-TETRAFLUORO-2-(TRIFLUOROMETHOXY)PROPYL)EPOXIDE
[2,3,3,3-Tetrafluoro-2-(trifluoromethoxy)propyl]epoxide
1,2,2,2-tetrafluoro-1-(oxiran-2-ylmethyl)-1-(trifluoromethoxy)ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

496308_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 106.7±35.0 °C at 760 mmHg
Vapour Pressure: 32.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 23.8±21.8 °C
Index of Refraction: 1.326
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 684.27
ACD/KOC (pH 5.5): 3724.42
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 684.27
ACD/KOC (pH 7.4): 3724.42
Polar Surface Area: 22 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 159.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  57.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.712E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -1.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2872
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2657
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0672
 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):  7.41E+003 Pa (55.6 mm Hg)
  Log Koa (Koawin est  ): 4.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-010 
       Octanol/air (Koa) model:  4.68E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-008 
       Mackay model           :  3.24E-008 
       Octanol/air (Koa) model:  3.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9003 E-12 cm3/molecule-sec
      Half-Life =    11.880 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.14
      Log Koc:  1.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.001E-002  L/mol-sec
  Ka Half-Life at pH 7:      10.976  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.229 (BCF = 16.93)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.831  hours
    Half-Life from Model Lake :      172.3  hours   (7.178 days)

 Removal In Wastewater Treatment:
    Total removal:              18.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:               15.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.9             285          1000       
   Water     19.6            4.32e+003    1000       
   Soil      71.3            8.64e+003    1000       
   Sediment  0.177           3.89e+004    0          
     Persistence Time: 719 hr

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