ChemSpider 2D Image | N-[4-(Trifluoromethyl)benzyl]-2-propanamine | C11H14F3N

N-[4-(Trifluoromethyl)benzyl]-2-propanamine

  • Molecular FormulaC11H14F3N
  • Average mass217.231 Da
  • Monoisotopic mass217.107834 Da
  • ChemSpider ID14539403

More details:

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

101825-12-1 [RN]
Benzenemethanamine, N-(1-methylethyl)-4-(trifluoromethyl)- [ACD/Index Name]
N-(1-Methylethyl)-4-(trifluoromethyl)benzenemethanamine
N-[4-(Trifluormethyl)benzyl]-2-propanamin [German] [ACD/IUPAC Name]
N-[4-(Trifluoromethyl)benzyl]-2-propanamine [ACD/IUPAC Name]
N-[4-(Trifluorométhyl)benzyl]-2-propanamine [French] [ACD/IUPAC Name]
N-[4-(Trifluoromethyl)benzyl]propan-2-amine
(propan-2-yl)({[4-(trifluoromethyl)phenyl]methyl})amine
atoms 15 bonds 15
ISOPROPYL({[4-(TRIFLUOROMETHYL)PHENYL]METHYL})AMINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 223.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.9±3.0 kJ/mol
    Flash Point: 88.6±25.9 °C
    Index of Refraction: 1.454
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.36
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 3.71
    ACD/KOC (pH 7.4): 31.52
    Polar Surface Area: 12 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 25.8±3.0 dyne/cm
    Molar Volume: 198.0±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  446.6
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.08 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]:  7.808E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -3.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.485
      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)    :   0.0786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2993
 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):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 6.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  7.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0366 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.097E+004
      Log Koc:  4.040 

 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 = 1.923 (BCF = 83.81)
       log Kow used: 3.41 (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:              12.09  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.91  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           9.16         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.928           1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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