ChemSpider 2D Image | 4-(Trifluoromethoxy)aniline | C7H6F3NO


  • Molecular FormulaC7H6F3NO
  • Average mass177.124 Da
  • Monoisotopic mass177.040146 Da
  • ChemSpider ID522366

More details:

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

207-317-5 [EINECS]
4-(Trifluormethoxy)anilin [German] [ACD/IUPAC Name]
4-(Trifluoromethoxy)aniline [ACD/IUPAC Name]
4-(Trifluorométhoxy)aniline [French] [ACD/IUPAC Name]
461-82-5 [RN]
Benzenamine, 4-(trifluoromethoxy)- [ACD/Index Name]
p-Aminophenyl trifluoromethyl ether
Riluzole Related Compound A

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

MFCD00041314 [DBID]
91752_FLUKA [DBID]
SDCCGMLS-0066269.P001 [DBID]
TimTec1_005779 [DBID]
ZERO/001420 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13022] , [NC-18905]
    • Safety:

      20/21/22 Novochemy [NC-13022] , [NC-18905]
      20/21/36/37/39 Novochemy [NC-13022] , [NC-18905]
      24/25-33-38-41 Alfa Aesar A17208
      26-36/37/39-45 Alfa Aesar A17208
      6.1 Alfa Aesar A17208
      Danger Alfa Aesar A17208
      Danger Biosynth W-106098
      GHS05; GHS06; GHS08 Biosynth W-106098
      GHS07; GHS09 Novochemy [NC-13022] , [NC-18905]
      H301; H310; H315; H318; H373 Biosynth W-106098
      H301-H310-H318-H373-H315 Alfa Aesar A17208
      H332; H403 Novochemy [NC-13022] , [NC-18905]
      IRRITANT Matrix Scientific 005361
      P260-P301+P310-P305+P351+P338-P361-P405-P501a Alfa Aesar A17208
      P280; P301+P310; P302+P350; P305+P351+P338; P310 Biosynth W-106098
      P332+P313; P305+P351+P338 Novochemy [NC-13022] , [NC-18905]
      R52/53 Novochemy [NC-13022] , [NC-18905]
      Toxic JRD Fluorochemicals [JRD-0277]
      Toxic/Irritant/Corrosive/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 26944, 4656-3-04
      Toxic/Irritant/Corrosive/Light Sensitive/Air Sensitive/Store under Argon SynQuest 4656-3-04
      Warning Novochemy [NC-13022] , [NC-18905]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A17208
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 192.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 80.6±0.0 °C
Index of Refraction: 1.481
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.19
ACD/KOC (pH 5.5): 231.26
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.44
ACD/KOC (pH 7.4): 235.28
Polar Surface Area: 35 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 132.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.188  (Modified Grain method)
    Subcooled liquid VP: 0.194 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):  875.2
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1050.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -4.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0410
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1017  (months      )
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3077
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3546
 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):  25.9 Pa (0.194 mm Hg)
  Log Koa (Koawin est  ): 6.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-007 
       Octanol/air (Koa) model:  8.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-006 
       Mackay model           :  9.28E-006 
       Octanol/air (Koa) model:  7.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1150 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.7
      Log Koc:  2.113 

 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 = 0.934 (BCF = 8.598)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      879.8  hours   (36.66 days)
    Half-Life from Model Lake :       9710  hours   (404.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           2.76         1000       
   Water     28              1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 1.1e+003 hr


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