ChemSpider 2D Image | 2-(3-{2-[(3,4-Dimethylphenyl)amino]-1,3-thiazol-4-yl}phenyl)-1H-isoindole-1,3(2H)-dione | C25H19N3O2S

2-(3-{2-[(3,4-Dimethylphenyl)amino]-1,3-thiazol-4-yl}phenyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC25H19N3O2S
  • Average mass425.502 Da
  • Monoisotopic mass425.119812 Da
  • ChemSpider ID894090

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

1H-Isoindole-1,3(2H)-dione, 2-[3-[2-[(3,4-dimethylphenyl)amino]-4-thiazolyl]phenyl]- [ACD/Index Name]
2-(3-{2-[(3,4-Dimethylphenyl)amino]-1,3-thiazol-4-yl}phenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-{2-[(3,4-Dimethylphenyl)amino]-1,3-thiazol-4-yl}phenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-{2-[(3,4-Diméthylphényl)amino]-1,3-thiazol-4-yl}phényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
2-{3-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]phenyl}-1H-isoindole-1,3(2H)-dione
339197-62-5 [RN]
AC1LKC9J
AGN-PC-0JZQ49
AKOS001717186
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0919/0042987 [DBID]
AG-205/36591037 [DBID]
CBDivE_015944 [DBID]
ZINC00712871 [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: 655.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.4±34.3 °C
    Index of Refraction: 1.708
    Molar Refractivity: 122.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3816.12
    ACD/KOC (pH 5.5): 12716.83
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3844.93
    ACD/KOC (pH 7.4): 12812.82
    Polar Surface Area: 91 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 313.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-016  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  0.0189
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00096004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -13.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4206
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9742  (months      )
   Biowin4 (Primary Survey Model) :   2.9884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5299
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3304
 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):  6.4E-011 Pa (4.8E-013 mm Hg)
  Log Koa (Koawin est  ): 19.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E+004 
       Octanol/air (Koa) model:  7.14E+006 
   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 = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  2.669E+005
      Log Koc:  5.426 

 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 = 3.854 (BCF = 7143)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+012  hours   (7.368E+010 days)
    Half-Life from Model Lake : 1.929E+013  hours   (8.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00511         1.28         1000       
   Water     2.85            1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

    Click to predict properties on the Chemicalize site


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