ChemSpider 2D Image | 4-(Pentafluoroethoxy)aniline | C8H6F5NO

4-(Pentafluoroethoxy)aniline

  • Molecular FormulaC8H6F5NO
  • Average mass227.131 Da
  • Monoisotopic mass227.036957 Da
  • ChemSpider ID10467931

More details:

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

4-(Pentafluorethoxy)anilin [German] [ACD/IUPAC Name]
4-(Pentafluoroethoxy)aniline [ACD/IUPAC Name]
4-(Pentafluoroéthoxy)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1,1,2,2,2-pentafluoroethoxy)- [ACD/Index Name]
4-(1,1,2,2,2-pentafluoroethoxy)aniline
4-(Perfluoroethoxy)aniline
5524-39-0 [RN]
717-85-1 [RN]
Benzenamine, 4-(pentafluoroethoxy)-
MFCD10686955 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 196.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.3±3.0 kJ/mol
    Flash Point: 72.5±27.3 °C
    Index of Refraction: 1.446
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.88
    ACD/KOC (pH 5.5): 601.08
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.76
    ACD/KOC (pH 7.4): 610.93
    Polar Surface Area: 35 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 28.1±3.0 dyne/cm
    Molar Volume: 159.6±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.153  (Modified Grain method)
    Subcooled liquid VP: 0.161 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  72.61
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.297E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -3.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1668
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7791  (months      )
   Biowin4 (Primary Survey Model) :   3.0609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2613
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0203
 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):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 6.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  0.000127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1150 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  599.3
      Log Koc:  2.778 

 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 = 1.678 (BCF = 47.68)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      190.9  hours   (7.954 days)
    Half-Life from Model Lake :       2209  hours   (92.03 days)

 Removal In Wastewater Treatment:
    Total removal:               6.77  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.39  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0894          2.76         1000       
   Water     15.7            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.487           1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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