ChemSpider 2D Image | N-Methyl-1-[3-(trifluoromethyl)phenyl]ethanamine | C10H12F3N

N-Methyl-1-[3-(trifluoromethyl)phenyl]ethanamine

  • Molecular FormulaC10H12F3N
  • Average mass203.204 Da
  • Monoisotopic mass203.092178 Da
  • ChemSpider ID11856096

More details:

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

118761-99-2 [RN]
Benzenemethanamine, N,α-dimethyl-3-(trifluoromethyl)- [ACD/Index Name]
N-Methyl-1-[3-(trifluormethyl)phenyl]ethanamin [German] [ACD/IUPAC Name]
N-Methyl-1-[3-(trifluoromethyl)phenyl]ethanamine [ACD/IUPAC Name]
N-Méthyl-1-[3-(trifluorométhyl)phényl]éthanamine [French] [ACD/IUPAC Name]
N-methyl-N-{1-[3-(trifluoromethyl)phenyl]ethyl}amine
(±)-α,N-Dimethyl-3-(trifluoromethyl)benzylamine
(1R)-N-{1-[3-(trifluoromethyl)phenyl]ethyl}methylamine
(1R)-N-Methyl-1-[3-(trifluoromethyl)phenyl]ethylamine
(1S)-N-{1-[3-(trifluoromethyl)phenyl]ethyl}methylamine
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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: 183.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.0±3.0 kJ/mol
    Flash Point: 65.0±25.9 °C
    Index of Refraction: 1.452
    Molar Refractivity: 49.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.37
    Polar Surface Area: 12 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 25.2±3.0 dyne/cm
    Molar Volume: 181.8±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.326  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1388
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  373.94 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]:  6.280E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -3.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.118
      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)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5056
 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):  39.9 Pa (0.299 mm Hg)
  Log Koa (Koawin est  ): 6.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-008 
       Octanol/air (Koa) model:  3.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-006 
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1741 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6360
      Log Koc:  3.803 

 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 = 1.545 (BCF = 35.09)
       log Kow used: 2.92 (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:               5.87  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.92  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.584           12.7         1000       
   Water     19.1            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.365           8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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