ChemSpider 2D Image | 4-Acetyl-5-(2,5-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C20H19NO6

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

  • Molecular FormulaC20H19NO6
  • Average mass369.368 Da
  • Monoisotopic mass369.121246 Da
  • ChemSpider ID574062

More details:






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

2H-Pyrrol-2-one, 4-acetyl-5-(2,5-dimethoxyphenyl)-1,5-dihydro-3-hydroxy-1-(4-hydroxyphenyl)- [ACD/Index Name]
4-Acetyl-5-(2,5-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Acetyl-5-(2,5-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-5-(2,5-diméthoxyphényl)-3-hydroxy-1-(4-hydroxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
312621-10-6 [RN]
3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
4-Acetyl-5-(2,5-dimethoxy-phenyl)-3-hydroxy-1-(4-hydroxy-phenyl)-1,5-dihydro-pyrrol-2-one
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BAS 01029203 [DBID]
MLS000079705 [DBID]
SMR000037669 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.2±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 26.36
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 268.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  131.4
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -16.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3270
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5224
   Biowin6 (MITI Non-Linear Model):   0.2462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4278
 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):  1.45E-010 Pa (1.09E-012 mm Hg)
  Log Koa (Koawin est  ): 18.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+004 
       Octanol/air (Koa) model:  7.41E+005 
   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 = 103.3465 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  51.07
      Log Koc:  1.708 

 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 = 0.703 (BCF = 5.042)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+015  hours   (8.764E+013 days)
    Half-Life from Model Lake : 2.294E+016  hours   (9.56E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       7.38e-006       1.94         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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