ChemSpider 2D Image | 3-Hydroxy-1-(3-pyridinylmethyl)-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C24H22N2O6S

3-Hydroxy-1-(3-pyridinylmethyl)-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC24H22N2O6S
  • Average mass466.506 Da
  • Monoisotopic mass466.119843 Da
  • ChemSpider ID2191806

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-1-(3-pyridinylmethyl)-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
3-Hydroxy-1-(3-pyridinylmethyl)-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-(3-pyridinylmethyl)-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-1-(3-pyridinylméthyl)-4-(2-thiénylcarbonyl)-5-(3,4,5-triméthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-1-(pyridin-3-ylmethyl)-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
(2S)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
371232-17-6 [RN]
3-hydroxy-1-(3-pyridylmethyl)-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)-3-pyrrolin-2-one
3-hydroxy-1-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)-5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-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: 681.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 365.8±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 21.20
    ACD/LogD (pH 7.4): -0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 126 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 336.8±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-018  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  2317
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.160E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -22.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8630  (months      )
   Biowin4 (Primary Survey Model) :   3.7000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2917
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1124
 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):  3.17E-013 Pa (2.38E-015 mm Hg)
  Log Koa (Koawin est  ): 24.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+006 
       Octanol/air (Koa) model:  2.64E+011 
   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 = 240.0238 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  5103
      Log Koc:  3.708 

 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 = -0.635 (BCF = 0.2317)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.665E+021  hours   (1.527E+020 days)
    Half-Life from Model Lake : 3.999E+022  hours   (1.666E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.71e-009       0.699        1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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