ChemSpider 2D Image | 5-Amino-4-[4-(3,4-dimethoxy-phenyl)-thiazol-2-yl]-1-phenyl-1,2-dihydro-pyrrol-3-one | C21H19N3O3S

5-Amino-4-[4-(3,4-dimethoxy-phenyl)-thiazol-2-yl]-1-phenyl-1,2-dihydro-pyrrol-3-one

  • Molecular FormulaC21H19N3O3S
  • Average mass393.459 Da
  • Monoisotopic mass393.114716 Da
  • ChemSpider ID4053030

More details:

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

3H-Pyrrol-3-one, 5-amino-4-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-1,2-dihydro-1-phenyl- [ACD/Index Name]
5-Amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-phenyl-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
5-Amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-phenyl-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
5-Amino-4-[4-(3,4-diméthoxyphényl)-1,3-thiazol-2-yl]-1-phényl-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
5-Amino-4-[4-(3,4-dimethoxy-phenyl)-thiazol-2-yl]-1-phenyl-1,2-dihydro-pyrrol-3-one
5-amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-phenyl-2,3-dihydro-1H-pyrrol-3-one
5-amino-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-phenyl-2H-pyrrol-3-one
885460-77-5 [RN]
MFCD06660620 [MDL number]

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

ZINC03885569 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 544.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.39
    ACD/KOC (pH 5.5): 362.25
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.41
    ACD/KOC (pH 7.4): 362.47
    Polar Surface Area: 106 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 297.5±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-012  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  65.35
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -13.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9075
   Biowin2 (Non-Linear Model)     :   0.8958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9826  (months      )
   Biowin4 (Primary Survey Model) :   3.1723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0928
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0172
 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):  1.22E-007 Pa (9.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  3.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4864 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.516E+004
      Log Koc:  4.181 

 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 = 1.752 (BCF = 56.46)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.74E+012  hours   (1.975E+011 days)
    Half-Life from Model Lake : 5.171E+013  hours   (2.155E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.88e-006       1.99         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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