ChemSpider 2D Image | 5-(3,4-Dimethoxy-phenyl)-4-(2,4-dimethyl-thiazole-5-carbonyl)-3-hydroxy-1-(3-imidazol-1-yl-propyl)-1,5- dihydro-pyrrol-2-one | C24H26N4O5S

5-(3,4-Dimethoxy-phenyl)-4-(2,4-dimethyl-thiazole-5-carbonyl)-3-hydroxy-1-(3-imidazol-1-yl-propyl)-1,5- dihydro-pyrrol-2-one

  • Molecular FormulaC24H26N4O5S
  • Average mass482.552 Da
  • Monoisotopic mass482.162384 Da
  • ChemSpider ID2993086

More details:

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

2H-Pyrrol-2-one, 5-(3,4-dimethoxyphenyl)-4-[(2,4-dimethyl-5-thiazolyl)carbonyl]-1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
5-(3,4-Dimethoxy-phenyl)-4-(2,4-dimethyl-thiazole-5-carbonyl)-3-hydroxy-1-(3-imidazol-1-yl-propyl)-1,5- dihydro-pyrrol-2-one
5-(3,4-Dimethoxyphenyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3,4-Diméthoxyphényl)-4-[(2,4-diméthyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
5-(3,4-Dimethoxy-phenyl)-4-(2,4-dimethyl-thiazole-5-carbonyl)-3-hydroxy-1-(3-imidazol-1-yl-propyl)-1,5-dihydro-pyrrol-2-one
5-(3,4-dimethoxyphenyl)-4-[(2,4-dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-1-(3-imidazolylpropyl)-3-pyrrolin-2-one
627826-88-4 [RN]

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

MLS000557526 [DBID]
SMR000148442 [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: 741.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.5±3.0 kJ/mol
    Flash Point: 402.1±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 129.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 135 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 351.3±7.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-020  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  25.84
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.030E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -23.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2667
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9501  (months      )
   Biowin4 (Primary Survey Model) :   3.4814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3440
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9991
 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):  3.8E-015 Pa (2.85E-017 mm Hg)
  Log Koa (Koawin est  ): 24.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E+008 
       Octanol/air (Koa) model:  2.35E+012 
   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 = 124.4394 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  855.1
      Log Koc:  2.932 

 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 = -0.139 (BCF = 0.7268)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.61E+021  hours   (3.171E+020 days)
    Half-Life from Model Lake : 8.302E+022  hours   (3.459E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.03e-007       1.02         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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