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Search term: MF = 'C_{24}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | MFCD03464868 | C24H23N3O3S

MFCD03464868

  • Molecular FormulaC24H23N3O3S
  • Average mass433.523 Da
  • Monoisotopic mass433.146027 Da
  • ChemSpider ID11968674

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-(4-methylbenzoyl)-5-[4-(1-methylethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphényl)-4-(4-méthylbenzoyl)-1-(5-méthyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
609794-25-4 [RN]
MFCD03464868
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-5-[4-(methylethyl)phenyl]-4-[(4-methylphenyl)carbonyl]-3-pyrrolin-2-one
3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[(4-methylphenyl)carbonyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 605.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 319.8±34.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 37.69
    ACD/KOC (pH 5.5): 236.75
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.08
    Polar Surface Area: 112 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 326.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-018  (Modified Grain method)
    Subcooled liquid VP: 2.34E-015 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):  0.5329
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.222E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0809
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0999  (months      )
   Biowin4 (Primary Survey Model) :   3.3293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0421
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7053
 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):  3.12E-013 Pa (2.34E-015 mm Hg)
  Log Koa (Koawin est  ): 18.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+006 
       Octanol/air (Koa) model:  4.37E+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 =  32.1591 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.991 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    :  1082
      Log Koc:  3.034 

 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 = 1.661 (BCF = 45.82)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.126E+012  hours   (2.552E+011 days)
    Half-Life from Model Lake : 6.683E+013  hours   (2.785E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0957          6            1000       
   Water     11.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  4.96            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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