ChemSpider 2D Image | 2-(Difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane | C5F8O2

2-(Difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane

  • Molecular FormulaC5F8O2
  • Average mass244.040 Da
  • Monoisotopic mass243.977051 Da
  • ChemSpider ID78042

More details:

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

1,3-Dioxolane, 2-(difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)- [ACD/Index Name]
17256-52-9 [RN]
2-(Difluormethylen)-4,4,5-trifluor-5-(trifluormethyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(Difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane [ACD/IUPAC Name]
2-(Difluorométhylène)-4,4,5-trifluoro-5-(trifluorométhyl)-1,3-dioxolane [French] [ACD/IUPAC Name]
241-290-0 [EINECS]
1,3-DIOXOLANE,2-(DIFLUOROMETHYLENE)-4,4,5-TRIFLUORO-5-(TRIFLUOROMETHYL)-
17617-46-8 [RN]
2-(DIFLUOROMETHYLIDENE)-4,4,5-TRIFLUORO-5-(TRIFLUOROMETHYL)-1,3-DIOXOLANE
3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione,hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethyl)-,(1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1.7±40.0 °C at 760 mmHg
Vapour Pressure: 1711.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.0±3.0 kJ/mol
Flash Point: -40.9±23.2 °C
Index of Refraction: 1.307
Molar Refractivity: 27.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 172.28
ACD/KOC (pH 5.5): 1387.74
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 172.28
ACD/KOC (pH 7.4): 1387.74
Polar Surface Area: 18 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 16.1±5.0 dyne/cm
Molar Volume: 141.6±5.0 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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  88.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  679.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  1.162  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9516
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3469
 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):  1.14E+004 Pa (85.7 mm Hg)
  Log Koa (Koawin est  ): 0.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-010 
       Octanol/air (Koa) model:  1.17E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.48E-009 
       Mackay model           :  2.1E-008 
       Octanol/air (Koa) model:  9.36E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1982 E-12 cm3/molecule-sec
      Half-Life =     1.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.700000 E-17 cm3/molecule-sec
      Half-Life =     1.637 Days (at 7E11 mol/cm3)
      Half-Life =     39.291 Hrs
   Fraction sorbed to airborne particulates (phi): 1.52E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.08
      Log Koc:  1.557 

 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 = 0.720 (BCF = 5.246)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.355 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.597  hours
    Half-Life from Model Lake :      148.4  hours   (6.184 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.28  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.42  percent
    Total to Air:               98.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.3            17.4         1000       
   Water     82.6            4.32e+003    1000       
   Soil      0.812           8.64e+003    1000       
   Sediment  0.281           3.89e+004    0          
     Persistence Time: 110 hr

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