ChemSpider 2D Image | N-[3-(Trifluoromethyl)benzyl]ethanamine | C10H12F3N

N-[3-(Trifluoromethyl)benzyl]ethanamine

  • Molecular FormulaC10H12F3N
  • Average mass203.204 Da
  • Monoisotopic mass203.092178 Da
  • ChemSpider ID425649

More details:

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

Benzenemethanamine, N-ethyl-3-(trifluoromethyl)- [ACD/Index Name]
N-[3-(Trifluormethyl)benzyl]ethanamin [German] [ACD/IUPAC Name]
N-[3-(Trifluoromethyl)benzyl]ethanamine [ACD/IUPAC Name]
N-[3-(Trifluorométhyl)benzyl]éthanamine [French] [ACD/IUPAC Name]
[14355-04-5] [RN]
14355-04-5 [RN]
Benzylamine der
ethyl({[3-(trifluoromethyl)phenyl]methyl})amine
MFCD09935363 [MDL number]
N-(3-(Trifluoromethyl)benzyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS107200 [DBID]
AIDS-107200 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 199.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 74.6±25.9 °C
    Index of Refraction: 1.454
    Molar Refractivity: 49.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.94
    Polar Surface Area: 12 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 26.0±3.0 dyne/cm
    Molar Volume: 181.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1201
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.007E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -3.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2842
   Biowin2 (Non-Linear Model)     :   0.0117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5707
 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):  22.1 Pa (0.166 mm Hg)
  Log Koa (Koawin est  ): 6.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  3.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2729 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7095
      Log Koc:  3.851 

 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 = 1.602 (BCF = 39.97)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       55.3  hours   (2.304 days)
    Half-Life from Model Lake :      722.8  hours   (30.12 days)

 Removal In Wastewater Treatment:
    Total removal:               6.40  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.46  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.624           14           1000       
   Water     18.8            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.418           8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


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