ChemSpider 2D Image | 1,1,2,2,3,3,4,4-Octafluoro-5-(1,1,2,2-tetrafluoroethoxy)pentane | C7H4F12O

1,1,2,2,3,3,4,4-Octafluoro-5-(1,1,2,2-tetrafluoroethoxy)pentane

  • Molecular FormulaC7H4F12O
  • Average mass332.087 Da
  • Monoisotopic mass332.007050 Da
  • ChemSpider ID2062733

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

1,1,2,2,3,3,4,4-Octafluor-5-(1,1,2,2-tetrafluorethoxy)pentan [German] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4-Octafluoro-5-(1,1,2,2-tetrafluoroethoxy)pentane [ACD/IUPAC Name]
1,1,2,2,3,3,4,4-Octafluoro-5-(1,1,2,2-tétrafluoroéthoxy)pentane [French] [ACD/IUPAC Name]
2,2,3,3,4,4,5,5-Octafluoropentyl 1,1,2,2-tetrafluoroethyl ether
Pentane, 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,2,2-tetrafluoroethoxy)- [ACD/Index Name]
[16627-71-7]
1,1,2,2,3,3,4,4-Octafluoro-5-(1,1,2,2-tetrafluoroethoxy)pentane, 1H,4H,4H,8H-Dodecafluoro-3-oxaoctane
1,1,2,2,3,3,4,4-Octafluoro-5-(1,1,2,2-tetrafluoroethoxy)pentane; 1H,4H,4H,8H-Dodecafluoro-3-oxaoctane
16627-71-7 [RN]
1H,1H,5H-Octafluoropentyl 1,1,2,2-tetrafluoroethyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00155904 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 141.2±40.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 45.0±23.2 °C
Index of Refraction: 1.279
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 536.79
ACD/KOC (pH 5.5): 3130.39
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 536.79
ACD/KOC (pH 7.4): 3130.39
Polar Surface Area: 9 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 14.0±3.0 dyne/cm
Molar Volume: 216.8±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9577
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.973E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  2.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4936
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7451  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1527
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0638
 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):  1.41E+004 Pa (106 mm Hg)
  Log Koa (Koawin est  ): 1.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-010 
       Octanol/air (Koa) model:  1.71E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-009 
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  1.36E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0040 E-12 cm3/molecule-sec
      Half-Life =  2687.767 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8485
      Log Koc:  3.929 

 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 = 2.833 (BCF = 680.8)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  13.7 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.86  hours
    Half-Life from Model Lake :      173.1  hours   (7.212 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.99  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    36.40  percent
    Total to Air:               63.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25              6.45e+004    1000       
   Water     25.7            4.32e+003    1000       
   Soil      0.838           8.64e+003    1000       
   Sediment  48.5            3.89e+004    0          
     Persistence Time: 354 hr




                    

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