ChemSpider 2D Image | MFCD03010099 | C22H19N3O5S

MFCD03010099

  • Molecular FormulaC22H19N3O5S
  • Average mass437.468 Da
  • Monoisotopic mass437.104553 Da
  • ChemSpider ID11968668

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
371213-95-5 [RN]
3-Hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-(4-méthoxybenzoyl)-5-(4-méthoxyphényl)-1-(5-méthyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
MFCD03010099
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
(5S)-4-[hydroxy(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
3-Hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one
3-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-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: 1.4±0.1 g/cm3
    Boiling Point: 634.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 337.4±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 6.89
    ACD/KOC (pH 5.5): 70.14
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.21
    Polar Surface Area: 130 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 308.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-018  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  18.82
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8978 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 :   3.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.618E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -16.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2335
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1246  (months      )
   Biowin4 (Primary Survey Model) :   3.6149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8962
 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):  1.75E-013 Pa (1.31E-015 mm Hg)
  Log Koa (Koawin est  ): 19.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+007 
       Octanol/air (Koa) model:  3.86E+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 =  66.6810 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 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    :  68.57
      Log Koc:  1.836 

 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 = 0.243 (BCF = 1.75)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.768E+015  hours   (1.57E+014 days)
    Half-Life from Model Lake :  4.11E+016  hours   (1.713E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.00282         3.32         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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