ChemSpider 2D Image | N-Ethyl-4-(trifluoromethoxy)aniline | C9H10F3NO

N-Ethyl-4-(trifluoromethoxy)aniline

  • Molecular FormulaC9H10F3NO
  • Average mass205.177 Da
  • Monoisotopic mass205.071442 Da
  • ChemSpider ID2057566

More details:

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

175278-20-3 [RN]
4-(Trifluoromethoxy)ethylaminobenzene
Benzenamine, N-ethyl-4-(trifluoromethoxy)- [ACD/Index Name]
N1-ethyl-4-(trifluoromethoxy)aniline
N-Ethyl-4-(trifluormethoxy)anilin [German] [ACD/IUPAC Name]
N-Ethyl-4-(trifluoromethoxy)aniline [ACD/IUPAC Name]
N-Éthyl-4-(trifluorométhoxy)aniline [French] [ACD/IUPAC Name]
1823329-38-9 [RN]
4-(Trifluoromethoxy)ethylaminobenzene|N1-Ethyl-4-(trifluoromethoxy)aniline
ethyl[4-(trifluoromethoxy)phenyl]amine
More...

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

MFCD00203992 [DBID]
ZINC00167291 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.2±0.1 g/cm3
Boiling Point: 215.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 83.8±27.3 °C
Index of Refraction: 1.486
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 101.21
ACD/KOC (pH 5.5): 934.04
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.68
ACD/KOC (pH 7.4): 984.50
Polar Surface Area: 21 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 165.8±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.173  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  82.21
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.681E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -3.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0276
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0397  (months      )
   Biowin4 (Primary Survey Model) :   3.2461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2741
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3010
 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):  21.3 Pa (0.16 mm Hg)
  Log Koa (Koawin est  ): 7.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-007 
       Octanol/air (Koa) model:  3.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  0.000268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7529 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347.3
      Log Koc:  2.541 

 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 = 1.734 (BCF = 54.2)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      325.3  hours   (13.55 days)
    Half-Life from Model Lake :       3668  hours   (152.9 days)

 Removal In Wastewater Treatment:
    Total removal:               7.44  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.16  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           5.61         1000       
   Water     15.5            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.569           1.3e+004     0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement