ChemSpider 2D Image | 3-(4-Methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]propanamide | C17H16F3NO2

3-(4-Methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]propanamide

  • Molecular FormulaC17H16F3NO2
  • Average mass323.310 Da
  • Monoisotopic mass323.113312 Da
  • ChemSpider ID587394

More details:

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

3-(4-Methoxyphenyl)-N-[2-(trifluormethyl)phenyl]propanamid [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]propanamide [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-N-[2-(trifluorométhyl)phényl]propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 4-methoxy-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(4-Methoxy-phenyl)-N-(2-trifluoromethyl-phenyl)-propionamide
MFCD03384199

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

MLS000626955 [DBID]
SMR000272084 [DBID]
ZINC00037077 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.9±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.71
ACD/KOC (pH 5.5): 2918.45
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.71
ACD/KOC (pH 7.4): 2918.45
Polar Surface Area: 38 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 257.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  5.303
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.714E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4699
   Biowin2 (Non-Linear Model)     :   0.1499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7845  (months      )
   Biowin4 (Primary Survey Model) :   3.3209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4926
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0283 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.536E+004
      Log Koc:  4.186 

 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 = 2.210 (BCF = 162.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+006  hours   (1.29E+005 days)
    Half-Life from Model Lake : 3.378E+007  hours   (1.407E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0026          7.54         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.54            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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