ChemSpider 2D Image | Bis(nonafluorobutyl) ether | C8F18O

Bis(nonafluorobutyl) ether

  • Molecular FormulaC8F18O
  • Average mass454.056 Da
  • Monoisotopic mass453.966187 Da
  • ChemSpider ID9021

More details:

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

1,1,1,2,2,3,3,4,4-Nonafluor-4-(nonafluorbutoxy)butan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(nonafluorobutoxy)butane [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4-Nonafluoro-4-(nonafluorobutoxy)butane [French] [ACD/IUPAC Name]
1,1'-Oxybis-(1,1,2,2,3,3,4,4,4-nona-fluorobutane)
308-48-5 [RN]
Bis(nonafluorobutyl) ether
Butane, 1,1'-oxybis[1,1,2,2,3,3,4,4,4-nonafluoro- [ACD/Index Name]
1,1'-Oxybis(1,1,2,2,3,3,4,4,4-nonafluorobutane)
4-02-00-00817 [Beilstein]
Bis(perfluorobutyl) ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-16940 [DBID]
BRN 1809360 [DBID]
NSC 7710 [DBID]
NSC7710 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 106.3±40.0 °C at 760 mmHg
Vapour Pressure: 33.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 23.5±23.2 °C
Index of Refraction: 1.260
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 10.59
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 232656.63
ACD/KOC (pH 5.5): 241585.02
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 232656.63
ACD/KOC (pH 7.4): 241585.02
Polar Surface Area: 9 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 12.8±3.0 dyne/cm
Molar Volume: 265.4±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -100 deg C
    BP  (exp database):  102 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003095
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3911e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E+003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.683E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.79  (KowWin est)
  Log Kaw used:  4.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9604
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.1116  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.7135  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4265
 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):  5.04E+003 Pa (37.8 mm Hg)
  Log Koa (Koawin est  ): 3.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-010 
       Octanol/air (Koa) model:  3.27E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-008 
       Mackay model           :  4.76E-008 
       Octanol/air (Koa) model:  2.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.08E+005
      Log Koc:  5.318 

 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 = 3.721 (BCF = 5258)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.174  hours
    Half-Life from Model Lake :      202.4  hours   (8.433 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.98  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.97  percent
    Total to Air:               39.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            1e+005       1000       
   Water     1.24            4.32e+003    1000       
   Soil      0.689           8.64e+003    1000       
   Sediment  97              3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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