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Search term: MF = 'C_{19}H_{13}NO_{4}S'
ChemSpider 2D Image | 7-Hydroxy-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-chromen-2-one | C19H13NO4S

7-Hydroxy-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-chromen-2-one

  • Molecular FormulaC19H13NO4S
  • Average mass351.376 Da
  • Monoisotopic mass351.056519 Da
  • ChemSpider ID4616638

More details:

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

2H-1-Benzopyran-2-one, 7-hydroxy-3-[2-(4-methoxyphenyl)-4-thiazolyl]- [ACD/Index Name]
7-Hydroxy-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-3-[2-(4-méthoxyphényl)-1,3-thiazol-4-yl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
209974-82-3 [RN]
7-hydroxy-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one

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

EU-0060800 [DBID]
ZINC02195116 [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: 621.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 329.9±34.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 540.00
    ACD/KOC (pH 5.5): 3126.34
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 214.91
    ACD/KOC (pH 7.4): 1244.26
    Polar Surface Area: 97 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 249.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-010 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):  17.94
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.147E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0022
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3423
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3501
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 18.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  2.49E+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 =  80.0020 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.33E+005
      Log Koc:  5.124 

 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 = 2.104 (BCF = 127)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+013  hours   (4.355E+011 days)
    Half-Life from Model Lake :  1.14E+014  hours   (4.751E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       6.91e-006       0.814        1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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