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Search term: MF = 'C_{24}H_{20}N_{2}O_{2}S'
ChemSpider 2D Image | 4-Methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide | C24H20N2O2S

4-Methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide

  • Molecular FormulaC24H20N2O2S
  • Average mass400.493 Da
  • Monoisotopic mass400.124542 Da
  • ChemSpider ID1017445

More details:

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

4-Methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide [ACD/IUPAC Name]
4-Méthoxy-N-[4-(4-méthylphényl)-5-phényl-1,3-thiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-[4-(4-methylphenyl)-5-phenyl-2-thiazolyl]- [ACD/Index Name]
317853-89-7 [RN]
4-methoxy-N-(5-phenyl-4-(p-tolyl)thiazol-2-yl)benzamide
AC1LNRHJ
AGN-PC-0K20J4
AKOS001591326
Ambcb5185033
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/08302035 [DBID]
ZINC00977172 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 11609.24
    ACD/KOC (pH 5.5): 28100.39
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 4628.67
    ACD/KOC (pH 7.4): 11203.79
    Polar Surface Area: 79 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 321.9±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.03E-011 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):  0.00694
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -13.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0817
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1490  (months      )
   Biowin4 (Primary Survey Model) :   3.4888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0275
 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):  2.71E-009 Pa (2.03E-011 mm Hg)
  Log Koa (Koawin est  ): 20.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+003 
       Octanol/air (Koa) model:  7.33E+007 
   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 =  29.5082 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.350 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    :  3.306E+005
      Log Koc:  5.519 

 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 = 4.387 (BCF = 2.436e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.508E+012  hours   (1.462E+011 days)
    Half-Life from Model Lake : 3.827E+013  hours   (1.595E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       6.3e-005        8.7          1000       
   Water     1.5             1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

    Click to predict properties on the Chemicalize site


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