ChemSpider 2D Image | 2-(4-Benzyl-3-oxo-2-morpholinyl)-N-[3-(trifluoromethyl)phenyl]acetamide | C20H19F3N2O3

2-(4-Benzyl-3-oxo-2-morpholinyl)-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC20H19F3N2O3
  • Average mass392.372 Da
  • Monoisotopic mass392.134766 Da
  • ChemSpider ID2992654

More details:

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

2-(4-Benzyl-3-oxo-2-morpholinyl)-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Benzyl-3-oxo-2-morpholinyl)-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Benzyl-3-oxo-2-morpholinyl)-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-Morpholineacetamide, 3-oxo-4-(phenylmethyl)-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(4-Benzyl-3-oxo-morpholin-2-yl)-N-(3-trifluoromethyl-phenyl)-acetamide
2-(4-benzyl-3-oxomorpholin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
2-[3-oxo-4-benzylmorpholin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
669719-05-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

A4113/0175343 [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: 597.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.4±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.67
    ACD/KOC (pH 5.5): 1343.59
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.67
    ACD/KOC (pH 7.4): 1343.60
    Polar Surface Area: 59 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 295.4±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-009 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):  26.01
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2414
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7240  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0287
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3795
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  7.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3105 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6261
      Log Koc:  3.797 

 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 = 1.210 (BCF = 16.21)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.753E+009  hours   (1.98E+008 days)
    Half-Life from Model Lake : 5.185E+010  hours   (2.161E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000444        3.76         1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 4.6e+003 hr

    Click to predict properties on the Chemicalize site


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