ChemSpider 2D Image | 5-(2-Methoxyphenoxy)-2-(4-phenyl-1,3-thiazol-2-yl)-1H-isoindole-1,3(2H)-dione | C24H16N2O4S

5-(2-Methoxyphenoxy)-2-(4-phenyl-1,3-thiazol-2-yl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC24H16N2O4S
  • Average mass428.460 Da
  • Monoisotopic mass428.083069 Da
  • ChemSpider ID1022448

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

1H-Isoindole-1,3(2H)-dione, 5-(2-methoxyphenoxy)-2-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
5-(2-Methoxyphenoxy)-2-(4-phenyl-1,3-thiazol-2-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5-(2-Methoxyphenoxy)-2-(4-phenyl-1,3-thiazol-2-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5-(2-Méthoxyphénoxy)-2-(4-phényl-1,3-thiazol-2-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
5-(2-methoxyphenoxy)-2-(4-phenyl(1,3-thiazol-2-yl))benzo[c]azolidine-1,3-dione
5-(2-methoxyphenoxy)-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione
5-(2-Methoxy-phenoxy)-2-(4-phenyl-thiazol-2-yl)-isoindole-1,3-dione
524019-73-6 [RN]
AC1LO3Y4
AGN-PC-0K23M6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41701952 [DBID]
ZINC00987082 [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: 668.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±34.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1297.03
    ACD/KOC (pH 5.5): 5885.99
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1297.32
    ACD/KOC (pH 7.4): 5887.31
    Polar Surface Area: 97 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 309.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-016  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  0.1561
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9355
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1581  (months      )
   Biowin4 (Primary Survey Model) :   3.3887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0648
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0901
 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):  1.12E-010 Pa (8.43E-013 mm Hg)
  Log Koa (Koawin est  ): 17.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+004 
       Octanol/air (Koa) model:  1.07E+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 =  28.8839 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.444 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    :  1.647E+004
      Log Koc:  4.217 

 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 = 3.010 (BCF = 1024)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.258E+011  hours   (1.357E+010 days)
    Half-Life from Model Lake : 3.554E+012  hours   (1.481E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0272          8.89         1000       
   Water     7.29            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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