ChemSpider 2D Image | 5-[3-(Allyloxy)phenyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one | C22H24N2O4S

5-[3-(Allyloxy)phenyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H24N2O4S
  • Average mass412.502 Da
  • Monoisotopic mass412.145691 Da
  • ChemSpider ID2406126

More details:

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

2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-1,5-dihydro-3-hydroxy-5-[3-(2-propen-1-yloxy)phenyl]-4-(2-thienylcarbonyl)- [ACD/Index Name]
5-[3-(Allyloxy)phenyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[3-(Allyloxy)phényl]-1-[2-(diméthylamino)éthyl]-3-hydroxy-4-(2-thiénylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(3-prop-2-enyloxyphenyl)-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-[3-(prop-2-en-1-yloxy)phenyl]-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-[3-(prop-2-en-1-yloxy)phenyl]-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
5-(3-(allyloxy)phenyl)-1-(2-(dimethylamino)ethyl)-3-hydroxy-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
620151-82-8 [RN]

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

BAS 06486166 [DBID]
IFLab1_006000 [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: 600.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 316.7±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.85
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.93
    Polar Surface Area: 98 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 323.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 3.53E-013 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):  79.02
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.830E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -19.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8535
   Biowin2 (Non-Linear Model)     :   0.6301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0579  (months      )
   Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2162
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8244
 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):  4.71E-011 Pa (3.53E-013 mm Hg)
  Log Koa (Koawin est  ): 21.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+004 
       Octanol/air (Koa) model:  4.39E+008 
   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 = 209.3318 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 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    :  764.6
      Log Koc:  2.883 

 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 = -0.178 (BCF = 0.6638)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+018  hours   (6.14E+016 days)
    Half-Life from Model Lake : 1.607E+019  hours   (6.698E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.82e-008       0.738        1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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