ChemSpider 2D Image | 2,4-Dimethoxy-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide | C19H18N2O3S

2,4-Dimethoxy-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID1026981

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

2,4-Dimethoxy-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
2,4-Dimethoxy-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
2,4-Diméthoxy-N-(5-méthyl-4-phényl-1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dimethoxy-N-(5-methyl-4-phenyl-2-thiazolyl)- [ACD/Index Name]
(2,4-dimethoxyphenyl)-N-(5-methyl-4-phenyl(1,3-thiazol-2-yl))carboxamide
2,4-Dimethoxy-N-(5-methyl-4-phenyl-thiazol-2-yl)-benzamide
353471-65-5 [RN]
AC1LOFXE
AGN-PC-0K26K0
AKOS003251445
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11842294 [DBID]
ZINC00995006 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 935.13
    ACD/KOC (pH 5.5): 4646.85
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 589.82
    ACD/KOC (pH 7.4): 2930.96
    Polar Surface Area: 89 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 280.6±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.364
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -13.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2355
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1926  (months      )
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2828
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4519
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  1.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7952 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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    :  6359
      Log Koc:  3.803 

 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 = 3.091 (BCF = 1232)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.272E+012  hours   (1.78E+011 days)
    Half-Life from Model Lake : 4.661E+013  hours   (1.942E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       8.1e-007        1.27         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

    Click to predict properties on the Chemicalize site


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