ChemSpider 2D Image | 3,4-Dimethyl-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzamide | C20H21F3N2O2

3,4-Dimethyl-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC20H21F3N2O2
  • Average mass378.388 Da
  • Monoisotopic mass378.155518 Da
  • ChemSpider ID2709708

More details:

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

3,4-Dimethyl-N-[2-(4-morpholinyl)-5-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dimethyl-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
3,4-Diméthyl-N-[2-(4-morpholinyl)-5-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dimethyl-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
3,4-Dimethyl-N-(2-morpholin-4-yl-5-trifluoromethyl-phenyl)-benzamide
3,4-dimethyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]benzamide

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

ZINC05200071 [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: 441.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2004.35
ACD/KOC (pH 5.5): 8033.99
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2007.85
ACD/KOC (pH 7.4): 8048.03
Polar Surface Area: 42 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 297.7±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-010  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  0.3011
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1861
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1071
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8601
 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):  7.21E-006 Pa (5.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1892 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8217
      Log Koc:  3.915 

 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 = 3.033 (BCF = 1079)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.077E+008  hours   (3.366E+007 days)
    Half-Life from Model Lake : 8.812E+009  hours   (3.672E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       4.91e-005       2.67         1000       
   Water     3.14            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 9.12e+003 hr

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