ChemSpider 2D Image | 4-(4-sec-Butylphenoxy)-2-(trifluoromethyl)aniline | C17H18F3NO

4-(4-sec-Butylphenoxy)-2-(trifluoromethyl)aniline

  • Molecular FormulaC17H18F3NO
  • Average mass309.326 Da
  • Monoisotopic mass309.134064 Da
  • ChemSpider ID21327549

More details:

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

4-(4-sec-Butylphenoxy)-2-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
4-(4-sec-Butylphenoxy)-2-(trifluoromethyl)aniline [ACD/IUPAC Name]
4-(4-sec-Butylphénoxy)-2-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
4-[4-(butan-2-yl)phenoxy]-2-(trifluoromethyl)aniline
4-[4-(sec-butyl)phenoxy]-2-(trifluoromethyl)aniline
946741-47-5 [RN]
Benzenamine, 4-[4-(1-methylpropyl)phenoxy]-2-(trifluoromethyl)- [ACD/Index Name]
4-(4-(sec-Butyl)phenoxy)-2-(trifluoromethyl)aniline
4-(4-butan-2-ylphenoxy)-2-(trifluoromethyl)aniline
4-[4-(sec-Butyl)phenoxy]-2-(trifluoromethyl)-phenylamine

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

MFCD08687210 [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: 366.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.7±27.9 °C
Index of Refraction: 1.527
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3381.42
ACD/KOC (pH 5.5): 11686.36
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3382.62
ACD/KOC (pH 7.4): 11690.51
Polar Surface Area: 35 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 262.4±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.07486
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1117 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]:  2.729E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -4.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0327
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7347  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0204
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1462
 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):  0.00652 Pa (4.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00046 
       Octanol/air (Koa) model:  0.00705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4278 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.833E+004
      Log Koc:  4.684 

 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 = 3.953 (BCF = 8967)
       log Kow used: 6.04 (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:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0374          8.17         1000       
   Water     1.52            4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  51.2            3.89e+004    0          
     Persistence Time: 9.06e+003 hr

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