ChemSpider 2D Image | Perfluoromethyldiethylamine | C5F13N

Perfluoromethyldiethylamine

  • Molecular FormulaC5F13N
  • Average mass321.039 Da
  • Monoisotopic mass320.982330 Da
  • ChemSpider ID120339

More details:






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

1,1,2,2,2-Pentafluor-N-(pentafluorethyl)-N-(trifluormethyl)ethanamin [German] [ACD/IUPAC Name]
1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-(trifluoromethyl)ethanamine
1,1,2,2,2-Pentafluoro-N-(pentafluoroethyl)-N-(trifluoromethyl)ethanamine [ACD/IUPAC Name]
1,1,2,2,2-Pentafluoro-N-(pentafluoroéthyl)-N-(trifluorométhyl)éthanamine [French] [ACD/IUPAC Name]
758-48-5 [RN]
Ethanamine, 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-(trifluoromethyl)- [ACD/Index Name]
Perfluorodiethylmethylamine
Perfluoromethyldiethylamine [Wiki]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 45.2±35.0 °C at 760 mmHg
Vapour Pressure: 352.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±3.0 kJ/mol
Flash Point: -18.9±25.9 °C
Index of Refraction: 1.259
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.32
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20435.74
ACD/KOC (pH 5.5): 42360.75
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20435.74
ACD/KOC (pH 7.4): 42360.75
Polar Surface Area: 3 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 12.5±3.0 dyne/cm
Molar Volume: 189.4±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  41.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  407  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  168
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  1.304  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5397
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9665  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9072
 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):  5.4E+004 Pa (405 mm Hg)
  Log Koa (Koawin est  ): 1.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-011 
       Octanol/air (Koa) model:  2.02E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-009 
       Mackay model           :  4.44E-009 
       Octanol/air (Koa) model:  1.62E-009 

 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): 3.23E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.712E+004
      Log Koc:  4.433 

 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 = 1.778 (BCF = 59.95)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.493 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.83  hours
    Half-Life from Model Lake :      170.2  hours   (7.092 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.49  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.94  percent
    Total to Air:               95.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.4            1e+005       1000       
   Water     48.4            4.32e+003    1000       
   Soil      1.83            8.64e+003    1000       
   Sediment  2.43            3.89e+004    0          
     Persistence Time: 188 hr




                    

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