ChemSpider 2D Image | 5-(4-Ethoxyphenyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one | C21H23NO6S

5-(4-Ethoxyphenyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H23NO6S
  • Average mass417.475 Da
  • Monoisotopic mass417.124603 Da
  • ChemSpider ID2975146

More details:

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

2H-Pyrrol-2-one, 5-(4-ethoxyphenyl)-1,5-dihydro-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-thienylcarbonyl)- [ACD/Index Name]
5-(4-Ethoxyphenyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(4-Ethoxyphenyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(4-Éthoxyphényl)-3-hydroxy-1-[2-(2-hydroxyéthoxy)éthyl]-4-(2-thiénylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
5-(4-ethoxyphenyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
5-(4-Ethoxy-phenyl)-3-hydroxy-1-[2-(2-hydroxy-ethoxy)-ethyl]-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2-one
5-(4-ETHOXYPHENYL)-3-HYDROXY-1-[2-(2-HYDROXYETHOXY)ETHYL]-4-(THIOPHENE-2-CARBONYL)-5H-PYRROL-2-ONE
840485-17-8 [RN]
AC1MW8X1
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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: 655.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 350.3±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.60
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 308.2±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-017  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  426.5
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3449.8 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 :   9.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -19.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8678
   Biowin2 (Non-Linear Model)     :   0.5923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.2120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5219
 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):  9.45E-013 Pa (7.09E-015 mm Hg)
  Log Koa (Koawin est  ): 20.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+006 
       Octanol/air (Koa) model:  4.88E+007 
   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 = 106.0232 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+018  hours   (5.331E+016 days)
    Half-Life from Model Lake : 1.396E+019  hours   (5.816E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.89e-006       1.1          1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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