ChemSpider 2D Image | 2H-PERFLUORO-5-METHYL-3,6-DIOXANONANE | C8HF17O2

2H-PERFLUORO-5-METHYL-3,6-DIOXANONANE

  • Molecular FormulaC8HF17O2
  • Average mass452.065 Da
  • Monoisotopic mass451.970520 Da
  • ChemSpider ID93034

More details:






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

1,1,1,2,2,3,3-Heptafluor-3-{[1,1,1,2,3,3-hexafluor-3-(1,2,2,2-tetrafluorethoxy)-2-propanyl]oxy}propan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)-2-propanyl]oxy}propane [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tétrafluoroéthoxy)-2-propanyl]oxy}propane [French] [ACD/IUPAC Name]
1,1,1,2,2,3,3-heptafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]oxy}propane
1-[1-[Difluoro(1,2,2,2-tetrafluoroethoxy)methyl]-1,2,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,3-heptafluoropropane
2H-PERFLUORO-5-METHYL-3,6-DIOXANONANE
3330-14-1 [RN]
Propane, 1-(1-(difluoro(1,2,2,2-tetrafluoroethoxy)methyl)-1,2,2,2-tetrafluoroethoxy)-1,1,2,2,3,3,3-heptafluoro-
Propane, 1-[1-[difluoro(1,2,2,2-tetrafluoroethoxy)methyl]-1,2,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,3-heptafluoro- [ACD/Index Name]
[3330-14-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00054714 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 152.9±40.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 52.3±23.2 °C
Index of Refraction: 1.269
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 11.13
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 60989.55
ACD/KOC (pH 5.5): 92654.59
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 60989.55
ACD/KOC (pH 7.4): 92654.59
Polar Surface Area: 18 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 13.9±3.0 dyne/cm
Molar Volume: 266.6±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01246
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.352E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  2.310  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.4594
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.2045  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.7391  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1146
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1812
 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):  1.91E+003 Pa (14.3 mm Hg)
  Log Koa (Koawin est  ): 3.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-009 
       Octanol/air (Koa) model:  1.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-008 
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  8.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0026 E-12 cm3/molecule-sec
      Half-Life =  4130.503 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.324E+004
      Log Koc:  4.122 

 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 = 3.867 (BCF = 7355)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.99 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.17  hours
    Half-Life from Model Lake :        202  hours   (8.415 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.92  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    58.49  percent
    Total to Air:               41.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84            9.91e+004    1000       
   Water     3.1             4.32e+003    1000       
   Soil      4.79            8.64e+003    1000       
   Sediment  89.3            3.89e+004    0          
     Persistence Time: 2.8e+003 hr




                    

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