ChemSpider 2D Image | N,N,1-Trifluoroethanamine | C2H4F3N

N,N,1-Trifluoroethanamine

  • Molecular FormulaC2H4F3N
  • Average mass99.055 Da
  • Monoisotopic mass99.029587 Da
  • ChemSpider ID134829

More details:

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

Ethanamine, N,N,1-trifluoro- [ACD/Index Name]
N,N,1-Trifluorethanamin [German] [ACD/IUPAC Name]
N,N,1-Trifluoroethanamine [ACD/IUPAC Name]
N,N,1-Trifluoroéthanamine [French] [ACD/IUPAC Name]
29010-16-0 [RN]
trifluoroethylamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 5.7±10.0 °C at 760 mmHg
Vapour Pressure: 1543.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.4±3.0 kJ/mol
Flash Point: -42.7±19.0 °C
Index of Refraction: 1.290
Molar Refractivity: 15.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.67
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.67
Polar Surface Area: 3 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 13.3±3.0 dyne/cm
Molar Volume: 85.5±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -17.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -132.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.639e+005
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -0.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.8323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4193
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 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):  4.17E+005 Pa (3.13E+003 mm Hg)
  Log Koa (Koawin est  ): -0.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-012 
       Octanol/air (Koa) model:  5.12E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-010 
       Mackay model           :  5.75E-010 
       Octanol/air (Koa) model:  4.09E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7245 E-12 cm3/molecule-sec
      Half-Life =     6.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.17E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.27
      Log Koc:  1.905 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0234 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.041  hours
    Half-Life from Model Lake :      94.81  hours   (3.95 days)

 Removal In Wastewater Treatment:
    Total removal:              90.11  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.40  percent
    Total to Air:               89.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.6            149          1000       
   Water     51.8            360          1000       
   Soil      1.44            720          1000       
   Sediment  0.095           3.24e+003    0          
     Persistence Time: 120 hr

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