Found 145 results

Search term: MF = 'C_{26}H_{18}N_{2}O_{4}S'
ChemSpider 2D Image | N-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2H-chromen-3-yl)benzamide | C26H18N2O4S

N-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2H-chromen-3-yl)benzamide

  • Molecular FormulaC26H18N2O4S
  • Average mass454.497 Da
  • Monoisotopic mass454.098724 Da
  • ChemSpider ID1527957

More details:

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

benzamide, N-[(2Z)-4-(4-methoxyphenyl)-2(3H)-thiazolylidene]-4-(2-oxo-2H-1-benzopyran-3-yl)-
Benzamide, N-[4-(4-methoxyphenyl)-2-thiazolyl]-4-(2-oxo-2H-1-benzopyran-3-yl)- [ACD/Index Name]
N-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2H-chromen-3-yl)benzamid [German] [ACD/IUPAC Name]
N-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2H-chromen-3-yl)benzamide [ACD/IUPAC Name]
N-[4-(4-Méthoxyphényl)-1,3-thiazol-2-yl]-4-(2-oxo-2H-chromén-3-yl)benzamide [French] [ACD/IUPAC Name]
845903-80-2 [RN]
N-[(2Z)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]-4-(2-oxo-2H-chromen-3-yl)benzamide
N-[4-(4-methoxyphenyl)(1,3-thiazol-2-yl)][4-(2-oxochromen-3-yl)phenyl]carboxamide
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
N-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-4-(2-oxo-2H-chromen-3-yl)-benzamide

    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: 1.692
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5841.71
    ACD/KOC (pH 5.5): 17146.32
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 1868.90
    ACD/KOC (pH 7.4): 5485.51
    Polar Surface Area: 106 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 330.1±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-017  (Modified Grain method)
    Subcooled liquid VP: 1.13E-013 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):  0.02402
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -17.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0474
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2227  (months      )
   Biowin4 (Primary Survey Model) :   3.7035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1390
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7756
 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):  1.51E-011 Pa (1.13E-013 mm Hg)
  Log Koa (Koawin est  ): 22.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+005 
       Octanol/air (Koa) model:  1E+010 
   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 =  51.4410 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.495 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.802E+005
      Log Koc:  5.256 

 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 = 3.596 (BCF = 3940)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.475E+015  hours   (2.281E+014 days)
    Half-Life from Model Lake : 5.972E+016  hours   (2.488E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       1.32e-005       0.896        1000       
   Water     3.73            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  37.1            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

    Click to predict properties on the Chemicalize site


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