ChemSpider 2D Image | 4-(Pentafluoroethyl)aniline | C8H6F5N

4-(Pentafluoroethyl)aniline

  • Molecular FormulaC8H6F5N
  • Average mass211.132 Da
  • Monoisotopic mass211.042038 Da
  • ChemSpider ID10649789

More details:

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

4-(Pentafluorethyl)anilin [German] [ACD/IUPAC Name]
4-(Pentafluoroethyl)aniline [ACD/IUPAC Name]
4-(Pentafluoroéthyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1,1,2,2,2-pentafluoroethyl)- [ACD/Index Name]
4-(1,1,2,2,2-pentafluoroethyl)aniline
4-(Pentafluoroethyl)aniline|4-(Pentafluoroethyl)benzenamine
4-(Pentafluoroethyl)benzenamine
4-(Perfluoroethyl)aniline
60979-04-6 [RN]
BENZENAMINE, 4-(PENTAFLUOROETHYL)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 190.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 78.1±18.0 °C
Index of Refraction: 1.442
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.73
ACD/KOC (pH 5.5): 545.18
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.80
ACD/KOC (pH 7.4): 545.96
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 152.7±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.486  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  104
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -2.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2911
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8726  (months      )
   Biowin4 (Primary Survey Model) :   3.0069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1137
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1577
 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):  59.1 Pa (0.443 mm Hg)
  Log Koa (Koawin est  ): 5.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-008 
       Octanol/air (Koa) model:  7.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.06E-006 
       Octanol/air (Koa) model:  5.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1398 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1476
      Log Koc:  3.169 

 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 = 1.614 (BCF = 41.11)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.26  hours
    Half-Life from Model Lake :      244.7  hours   (10.2 days)

 Removal In Wastewater Treatment:
    Total removal:               9.77  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.51  percent
    Total to Air:                4.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           1.99         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.34            1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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