ChemSpider 2D Image | N-[2-(Trifluoromethyl)benzyl]-1-propanamine | C11H14F3N

N-[2-(Trifluoromethyl)benzyl]-1-propanamine

  • Molecular FormulaC11H14F3N
  • Average mass217.231 Da
  • Monoisotopic mass217.107834 Da
  • ChemSpider ID11870991

More details:

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

Benzenemethanamine, N-propyl-2-(trifluoromethyl)- [ACD/Index Name]
N-[2-(Trifluormethyl)benzyl]-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(Trifluoromethyl)benzyl]-1-propanamine [ACD/IUPAC Name]
N-[2-(Trifluorométhyl)benzyl]-1-propanamine [French] [ACD/IUPAC Name]
940362-07-2 [RN]
MFCD09754343
N-(2-(trifluoromethyl)benzyl)propan-1-amine
N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
N-[2-(trifluoromethyl)benzyl]propan-1-amine
propyl({[2-(trifluoromethyl)phenyl]methyl})amine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 219.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.5±3.0 kJ/mol
    Flash Point: 86.3±25.9 °C
    Index of Refraction: 1.455
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.06
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 15.79
    Polar Surface Area: 12 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 26.6±3.0 dyne/cm
    Molar Volume: 197.6±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0592  (Modified Grain method)
    Subcooled liquid VP: 0.0646 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):  386.5
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -3.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2775
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2306  (months      )
   Biowin4 (Primary Survey Model) :   3.3032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5967
 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):  8.61 Pa (0.0646 mm Hg)
  Log Koa (Koawin est  ): 6.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E-007 
       Octanol/air (Koa) model:  8.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-005 
       Mackay model           :  2.79E-005 
       Octanol/air (Koa) model:  7.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6602 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+004
      Log Koc:  4.126 

 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 = 1.980 (BCF = 95.48)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.39  hours   (1.808 days)
    Half-Life from Model Lake :        597  hours   (24.87 days)

 Removal In Wastewater Treatment:
    Total removal:              13.51  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.34  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           11.9         1000       
   Water     13.3            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  1.09            1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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