ChemSpider 2D Image | m-Trifluoromethyl-alpha,N,N-trimethylphenethylamine | C12H16F3N

m-Trifluoromethyl-α,N,N-trimethylphenethylamine

  • Molecular FormulaC12H16F3N
  • Average mass231.257 Da
  • Monoisotopic mass231.123489 Da
  • ChemSpider ID7970383

More details:






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

Benzeneethanamine, N,N,α-trimethyl-3-(trifluoromethyl)- [ACD/Index Name]
m-Trifluoromethyl-α,N,N-trimethylphenethylamine
N,N-Dimethyl-1-[3-(trifluormethyl)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-[3-(trifluoromethyl)phenyl]-2-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-[3-(trifluorométhyl)phényl]-2-propanamine [French] [ACD/IUPAC Name]
Phenethylamine, m-trifluoromethyl-α,N,N-trimethyl-
1810-16-8 [RN]
N,N,α-Trimethyl-m-(trifluoromethyl)benzeneethanamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 231.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 93.5±27.3 °C
Index of Refraction: 1.460
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 17.14
Polar Surface Area: 3 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 212.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  384.4
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.787E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -2.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0336
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8455  (months      )
   Biowin4 (Primary Survey Model) :   2.8832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0808
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1468
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 6.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  3.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  2.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7706 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.362E+004
      Log Koc:  4.134 

 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 = 1.915 (BCF = 82.14)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.25  hours
    Half-Life from Model Lake :      359.3  hours   (14.97 days)

 Removal In Wastewater Treatment:
    Total removal:              12.97  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.66  percent
    Total to Air:                2.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.339           9.59         1000       
   Water     12.5            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.836           1.3e+004     0          
     Persistence Time: 1.49e+003 hr




                    

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