ChemSpider 2D Image | 4-Acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C21H21NO6

4-Acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID580324

More details:






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

2H-Pyrrol-2-one, 4-acetyl-5-(3,4-dimethoxyphenyl)-1,5-dihydro-3-hydroxy-1-(3-methoxyphenyl)- [ACD/Index Name]
4-Acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-5-(3,4-diméthoxyphényl)-3-hydroxy-1-(3-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-ACETYL-2-(3,4-DIMETHOXYPHENYL)-4-HYDROXY-1-(3-METHOXYPHENYL)-2H-PYRROL-5-ONE
4-Acetyl-5-(3,4-dimethoxy-phenyl)-3-hydroxy-1-(3-methoxy-phenyl)-1,5-dihydro-pyrrol-2-one
899383-52-9 [RN]
c21h21no6

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

MLS000040020 [DBID]
SMR000048175 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 558.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.3±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 22.78
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 294.2±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 2.44E-012 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):  98.85
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6049 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 :   3.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.716E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3365
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8386  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.3385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4101
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 15.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  1.47E+003 
   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 = 223.5387 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 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    :  98.67
      Log Koc:  1.994 

 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 = 0.737 (BCF = 5.454)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.771E+012  hours   (1.571E+011 days)
    Half-Life from Model Lake : 4.114E+013  hours   (1.714E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00174         1.02         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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