ChemSpider 2D Image | 2-Methoxy-N-[3-(4-morpholinyl)phenyl]-4-(trifluoromethyl)benzamide | C19H19F3N2O3

2-Methoxy-N-[3-(4-morpholinyl)phenyl]-4-(trifluoromethyl)benzamide

  • Molecular FormulaC19H19F3N2O3
  • Average mass380.361 Da
  • Monoisotopic mass380.134766 Da
  • ChemSpider ID4461954

More details:

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

2-Methoxy-N-[3-(4-morpholinyl)phenyl]-4-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-[3-(4-morpholinyl)phenyl]-4-(trifluoromethyl)benzamide [ACD/IUPAC Name]
2-Méthoxy-N-[3-(4-morpholinyl)phényl]-4-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-[3-(4-morpholinyl)phenyl]-4-(trifluoromethyl)- [ACD/Index Name]
[2-methoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylphenyl)carboxamide
2-methoxy-N-(3-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
2-methoxy-N-[3-(morpholin-4-yl)phenyl]-4-(trifluoromethyl)benzamide
MFCD06618691

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

A3955/0168492 [DBID]
ZINC04708417 [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: 454.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.4±28.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 156.83
    ACD/KOC (pH 5.5): 1206.96
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 201.55
    ACD/KOC (pH 7.4): 1551.07
    Polar Surface Area: 51 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 289.1±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-010  (Modified Grain method)
    Subcooled liquid VP: 5.27E-008 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):  3.878
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1645
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4698  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0080
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1135
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 15.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.6486 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.938 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2184
      Log Koc:  3.339 

 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 = 2.022 (BCF = 105.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.669E+010  hours   (6.956E+008 days)
    Half-Life from Model Lake : 1.821E+011  hours   (7.588E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.94e-006       0.931        1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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