ChemSpider 2D Image | 4-(2-Methyl-1,3-thiazol-4-yl)-N-[4-(4-morpholinylcarbonyl)phenyl]benzamide | C22H21N3O3S

4-(2-Methyl-1,3-thiazol-4-yl)-N-[4-(4-morpholinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID4459448

More details:

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

4-(2-Methyl-1,3-thiazol-4-yl)-N-[4-(4-morpholinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-1,3-thiazol-4-yl)-N-[4-(4-morpholinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
4-(2-Méthyl-1,3-thiazol-4-yl)-N-[4-(4-morpholinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(2-methyl-4-thiazolyl)-N-[4-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
[4-(2-methyl(1,3-thiazol-4-yl))phenyl]-N-[4-(morpholin-4-ylcarbonyl)phenyl]carboxamide
4-(2-methyl-1,3-thiazol-4-yl)-N-[4-(morpholin-4-ylcarbonyl)phenyl]benzamide
4-(2-methyl-1,3-thiazol-4-yl)-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
MFCD06017277

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

A3879/0164899 [DBID]
ZINC04727996 [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: 571.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±30.1 °C
    Index of Refraction: 1.658
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.20
    ACD/KOC (pH 5.5): 350.47
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.20
    ACD/KOC (pH 7.4): 350.59
    Polar Surface Area: 100 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 308.7±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-014  (Modified Grain method)
    Subcooled liquid VP: 8.68E-012 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):  26.57
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.007E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -16.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6812
   Biowin2 (Non-Linear Model)     :   0.4385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1067  (months      )
   Biowin4 (Primary Survey Model) :   3.5924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2676
 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):  1.16E-009 Pa (8.68E-012 mm Hg)
  Log Koa (Koawin est  ): 18.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+003 
       Octanol/air (Koa) model:  8.71E+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 =  73.3455 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 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    :  2688
      Log Koc:  3.429 

 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 = 1.117 (BCF = 13.09)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.48E+014  hours   (3.117E+013 days)
    Half-Life from Model Lake :  8.16E+015  hours   (3.4E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       1.92e-006       3.5          1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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