ChemSpider 2D Image | 5-(3-Ethoxy-4-propoxyphenyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one | C26H29N3O5S

5-(3-Ethoxy-4-propoxyphenyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H29N3O5S
  • Average mass495.591 Da
  • Monoisotopic mass495.182800 Da
  • ChemSpider ID3770433

More details:

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

2H-Pyrrol-2-one, 5-(3-ethoxy-4-propoxyphenyl)-1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-thienylcarbonyl)- [ACD/Index Name]
5-(3-Ethoxy-4-propoxyphenyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(3-Ethoxy-4-propoxyphenyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Éthoxy-4-propoxyphényl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(2-thiénylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-1-(3-imidazolylpropyl)-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
619274-64-5 [RN]
BSJFBYOIYNRPSA-UHFFFAOYSA-N

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

AF-399/42047362 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 725.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.2±3.0 kJ/mol
    Flash Point: 392.7±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 135.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.03
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.68
    Polar Surface Area: 122 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 380.5±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-021  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  2.019
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.059E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -19.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1511
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0710  (months      )
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3952
   Biowin6 (MITI Non-Linear Model):   0.0792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4639
 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):  2.4E-015 Pa (1.8E-017 mm Hg)
  Log Koa (Koawin est  ): 23.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+009 
       Octanol/air (Koa) model:  2.54E+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 = 146.4131 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 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    :  2003
      Log Koc:  3.302 

 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 = 0.785 (BCF = 6.089)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.256E+018  hours   (2.19E+017 days)
    Half-Life from Model Lake : 5.733E+019  hours   (2.389E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000156        0.938        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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