ChemSpider 2D Image | 2-(Pentafluorophenoxy)ethanamine | C8H6F5NO

2-(Pentafluorophenoxy)ethanamine

  • Molecular FormulaC8H6F5NO
  • Average mass227.131 Da
  • Monoisotopic mass227.036957 Da
  • ChemSpider ID4465510

More details:

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

2-(Pentafluorophenoxy)ethanamine [ACD/IUPAC Name]
2-(Pentafluorophénoxy)éthanamine [French] [ACD/IUPAC Name]
2-(Pentafluorphenoxy)ethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-(2,3,4,5,6-pentafluorophenoxy)- [ACD/Index Name]
[2-(pentafluorophenoxy)ethyl]amine hydrochloride
110225-28-0 [RN]
2-(2,3,4,5,6-pentafluorophenoxy)ethan-1-amine
2-(2,3,4,5,6-pentafluorophenoxy)ethanamine
2-(2,3,4,5,6-pentafluorophenoxy)ethylamine
2-(Perfluorophenoxy)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4076/0173685 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 225.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.2±3.0 kJ/mol
    Flash Point: 90.2±27.3 °C
    Index of Refraction: 1.444
    Molar Refractivity: 41.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): -1.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.54
    Polar Surface Area: 35 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 154.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.281  (Modified Grain method)
    Subcooled liquid VP: 0.305 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):  5209
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-008  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -5.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.1248
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6289  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4507
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2434
 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):  40.7 Pa (0.305 mm Hg)
  Log Koa (Koawin est  ): 7.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  8.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.9E-006 
       Octanol/air (Koa) model:  0.000641 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7070 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3796
      Log Koc:  3.579 

 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 = 0.914 (BCF = 8.202)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.96  hours   (1.79 days)
    Half-Life from Model Lake :      595.1  hours   (24.79 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.209           4.3          1000       
   Water     26.6            4.32e+003    1000       
   Soil      73.1            8.64e+003    1000       
   Sediment  0.123           3.89e+004    0          
     Persistence Time: 1.38e+003 hr

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