ChemSpider 2D Image | 4-(Benzyloxy)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzamide | C25H23F3N2O3

4-(Benzyloxy)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC25H23F3N2O3
  • Average mass456.457 Da
  • Monoisotopic mass456.166077 Da
  • ChemSpider ID1075016

More details:

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

4-(Benzyloxy)-N-[2-(4-morpholinyl)-5-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(Benzyloxy)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
4-(Benzyloxy)-N-[2-(4-morpholinyl)-5-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]-4-(phenylmethoxy)- [ACD/Index Name]
4-(benzyloxy)-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
4-Benzyloxy-N-(2-morpholin-4-yl-5-trifluoromethyl-phenyl)-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 272.0±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9400.78
ACD/KOC (pH 5.5): 24286.64
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9416.84
ACD/KOC (pH 7.4): 24328.08
Polar Surface Area: 51 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 349.8±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 3.73E-010 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):  0.02507
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.498E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -12.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0727
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3003
 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):  4.97E-008 Pa (3.73E-010 mm Hg)
  Log Koa (Koawin est  ): 18.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.3 
       Octanol/air (Koa) model:  3.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3743 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.785E+004
      Log Koc:  4.944 

 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 = 3.568 (BCF = 3695)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+011  hours   (9.442E+009 days)
    Half-Life from Model Lake : 2.472E+012  hours   (1.03E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       2.64e-005       2.13         1000       
   Water     1.9             4.32e+003    1000       
   Soil      69.9            8.64e+003    1000       
   Sediment  28.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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