ChemSpider 2D Image | 4-(4-tert-butylphenoxy)-3-(trifluoromethyl)aniline | C17H18F3NO

4-(4-tert-butylphenoxy)-3-(trifluoromethyl)aniline

  • Molecular FormulaC17H18F3NO
  • Average mass309.326 Da
  • Monoisotopic mass309.134064 Da
  • ChemSpider ID21327476

More details:

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

4-(4-tert-butylphenoxy)-3-(trifluoromethyl)aniline
4-[4-(2-Methyl-2-propanyl)phenoxy]-3-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
4-[4-(2-Methyl-2-propanyl)phenoxy]-3-(trifluoromethyl)aniline [ACD/IUPAC Name]
4-[4-(2-Méthyl-2-propanyl)phénoxy]-3-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
946784-16-3 [RN]
Benzenamine, 4-[4-(1,1-dimethylethyl)phenoxy]-3-(trifluoromethyl)- [ACD/Index Name]
4-(4-(tert-Butyl)phenoxy)-3-(trifluoromethyl)aniline
4-[4-(tert-Butyl)phenoxy]-3-(trifluoromethyl)-phenylamine

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

MFCD08687216 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 360.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.6±27.9 °C
Index of Refraction: 1.524
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6745.93
ACD/KOC (pH 5.5): 19083.24
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6841.94
ACD/KOC (pH 7.4): 19354.88
Polar Surface Area: 35 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 262.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
    Subcooled liquid VP: 6.3E-005 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):  0.4201
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.910E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -4.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2059
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5974  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0079
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5047
 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):  0.0084 Pa (6.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000357 
       Octanol/air (Koa) model:  0.000951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.0707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6946 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.614E+004
      Log Koc:  4.558 

 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 = 3.277 (BCF = 1893)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1104  hours   (46.01 days)
    Half-Life from Model Lake : 1.219E+004  hours   (508.1 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0721          11.3         1000       
   Water     3.8             4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  26.7            3.89e+004    0          
     Persistence Time: 6.2e+003 hr

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