ChemSpider 2D Image | 3-Hydroxy-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one | C25H25N3O4S2

3-Hydroxy-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H25N3O4S2
  • Average mass495.614 Da
  • Monoisotopic mass495.128632 Da
  • ChemSpider ID2223441

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-[(4-methyl-2-phenyl-5-thiazolyl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(2-thienyl)- [ACD/Index Name]
3-Hydroxy-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-[(4-méthyl-2-phényl-1,3-thiazol-5-yl)carbonyl]-1-[2-(4-morpholinyl)éthyl]-5-(2-thiényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbonyl]-1-[2-(morpholin-4-yl)ethyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one
3-Hydroxy-4-(4-methyl-2-phenyl-thiazole-5-carbonyl)-1-(2-morpholin-4-yl-ethyl)-5-thiophen-2-yl-1,5-dihydro-pyrrol-2-one
3-hydroxy-4-[(4-methyl-2-phenyl(1,3-thiazol-5-yl))carbonyl]-1-(2-morpholin-4-ylethyl)-5-(2-thienyl)-3-pyrrolin-2-one
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
623125-19-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 738.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 400.3±35.7 °C
Index of Refraction: 1.659
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.69
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 139 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 359.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-020  (Modified Grain method)
    Subcooled liquid VP: 3.94E-017 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):  23.68
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -21.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5174
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8709  (months      )
   Biowin4 (Primary Survey Model) :   3.0840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1650
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6350
 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):  5.25E-015 Pa (3.94E-017 mm Hg)
  Log Koa (Koawin est  ): 22.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+008 
       Octanol/air (Koa) model:  1.93E+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 = 217.4517 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  9023
      Log Koc:  3.955 

 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 = -0.180 (BCF = 0.6612)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.123E+019  hours   (2.968E+018 days)
    Half-Life from Model Lake :  7.77E+020  hours   (3.238E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       8.15e-006       1.13         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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