ChemSpider 2D Image | 4-[3-(Trifluoromethyl)phenoxy]aniline | C13H10F3NO

4-[3-(Trifluoromethyl)phenoxy]aniline

  • Molecular FormulaC13H10F3NO
  • Average mass253.220 Da
  • Monoisotopic mass253.071442 Da
  • ChemSpider ID2041491

More details:

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

4-[3-(Trifluormethyl)phenoxy]anilin [German] [ACD/IUPAC Name]
4-[3-(Trifluoromethyl)phenoxy]aniline [ACD/IUPAC Name]
4-[3-(Trifluorométhyl)phénoxy]aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
4-(3-(Trifluoromethyl)phenoxy)aniline
4-(3-Trifluoromethylphenoxy)aniline
4-[3-(trifluoromethyl)phenoxy]phenylamine
41605-31-6 [RN]
95%
MFCD00170931 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02549938 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      140 ° / 5 mm (332.0726 °C / 760 mmHg) Oakwood [011240]
      140 °C / 5 mm (332.0726 °C / 760 mmHg) Oakwood [011240]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 321.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.5±27.9 °C
Index of Refraction: 1.545
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 110.55
ACD/KOC (pH 5.5): 971.68
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.49
ACD/KOC (pH 7.4): 1111.82
Polar Surface Area: 35 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 195.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000442 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):  7.222
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -4.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0047
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9335  (months      )
   Biowin4 (Primary Survey Model) :   3.1767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0272
 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):  0.0589 Pa (0.000442 mm Hg)
  Log Koa (Koawin est  ): 8.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-005 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3911 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4961
      Log Koc:  3.696 

 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 = 2.453 (BCF = 284)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2575  hours   (107.3 days)
    Half-Life from Model Lake : 2.823E+004  hours   (1176 days)

 Removal In Wastewater Treatment:
    Total removal:              34.84  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.063           2.37         1000       
   Water     13              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  4.99            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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