ChemSpider 2D Image | 2-[2-(Trifluoromethoxy)phenyl]ethanamine | C9H10F3NO

2-[2-(Trifluoromethoxy)phenyl]ethanamine

  • Molecular FormulaC9H10F3NO
  • Average mass205.177 Da
  • Monoisotopic mass205.071442 Da
  • ChemSpider ID2041469

More details:

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

137218-26-9 [RN]
2-(Trifluoromethoxy)benzeneethanamine
2-[2-(Trifluormethoxy)phenyl]ethanamin [German] [ACD/IUPAC Name]
2-[2-(trifluoromethoxy)phenyl]ethan-1-amine
2-[2-(Trifluoromethoxy)phenyl]ethanamine [ACD/IUPAC Name]
2-[2-(Trifluorométhoxy)phényl]éthanamine [French] [ACD/IUPAC Name]
2-[2-(trifluoromethoxy)phenyl]ethylamine
Benzeneethanamine, 2-(trifluoromethoxy)- [ACD/Index Name]
Z2R BOXFFF [WLN]
[137218-26-9] [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 200.0±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: 74.7±25.9 °C
    Index of Refraction: 1.471
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): -1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.86
    Polar Surface Area: 35 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 31.2±3.0 dyne/cm
    Molar Volume: 166.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0612  (Modified Grain method)
    Subcooled liquid VP: 0.0763 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):  3856
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  503.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -4.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4699
   Biowin2 (Non-Linear Model)     :   0.1626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1243  (months      )
   Biowin4 (Primary Survey Model) :   3.3292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4090
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7139
 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):  10.2 Pa (0.0763 mm Hg)
  Log Koa (Koawin est  ): 7.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-007 
       Octanol/air (Koa) model:  3.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-005 
       Mackay model           :  2.36E-005 
       Octanol/air (Koa) model:  0.000305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0316 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2122
      Log Koc:  3.327 

 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 = 1.136 (BCF = 13.68)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2220  hours   (92.5 days)
    Half-Life from Model Lake : 2.434E+004  hours   (1014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.226           6.75         1000       
   Water     22.4            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement