ChemSpider 2D Image | N-[4-(4-Methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide | C19H15N3O3S

N-[4-(4-Methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

  • Molecular FormulaC19H15N3O3S
  • Average mass365.406 Da
  • Monoisotopic mass365.083405 Da
  • ChemSpider ID2258392

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

3(2H)-benzoxazoleacetamide, N-[(2Z)-4-(4-methylphenyl)-2(3H)-thiazolylidene]-2-oxo-
3(2H)-Benzoxazoleacetamide, N-[4-(4-methylphenyl)-2-thiazolyl]-2-oxo- [ACD/Index Name]
N-[4-(4-Methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide [ACD/IUPAC Name]
N-[4-(4-Méthylphényl)-1,3-thiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acétamide [French] [ACD/IUPAC Name]
2-(2-oxobenzo[d]oxazol-3(2H)-yl)-N-(4-(p-tolyl)thiazol-2-yl)acetamide
2-(2-Oxo-benzooxazol-3-yl)-N-(4-p-tolyl-3H-thiazol-2-ylidene)-acetamide
2-(2-Oxo-benzooxazol-3-yl)-N-(4-p-tolyl-thiazol-2-yl)-acetamide
874584-65-3 [RN]
N-[(2Z)-4-(4-methylphenyl)-1,3-thiazol-2(3H)-ylidene]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04839785 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.686
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 194.63
    ACD/KOC (pH 5.5): 1510.84
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 120.35
    ACD/KOC (pH 7.4): 934.24
    Polar Surface Area: 100 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 66.5±3.0 dyne/cm
    Molar Volume: 259.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-014  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  1.843
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9179
   Biowin2 (Non-Linear Model)     :   0.8907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2159  (months      )
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9364
 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):  5.23E-009 Pa (3.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  574 
       Octanol/air (Koa) model:  524 
   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 =  19.9346 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.439 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    :  4046
      Log Koc:  3.607 

 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 = 2.395 (BCF = 248.5)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.327E+009  hours   (3.886E+008 days)
    Half-Life from Model Lake : 1.017E+011  hours   (4.239E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0203          12.9         1000       
   Water     8.79            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.77            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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