ChemSpider 2D Image | (4E)-4-[(4-Ethoxyphenyl)(hydroxy)methylene]-5-phenyl-1-(2-pyrimidinyl)-2,3-pyrrolidinedione | C23H19N3O4

(4E)-4-[(4-Ethoxyphenyl)(hydroxy)methylene]-5-phenyl-1-(2-pyrimidinyl)-2,3-pyrrolidinedione

  • Molecular FormulaC23H19N3O4
  • Average mass401.415 Da
  • Monoisotopic mass401.137543 Da
  • ChemSpider ID21351455
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-[(4-Ethoxyphenyl)(hydroxy)methylen]-5-phenyl-1-(2-pyrimidinyl)-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
(4E)-4-[(4-Ethoxyphenyl)(hydroxy)methylene]-5-phenyl-1-(2-pyrimidinyl)-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-4-[(4-Éthoxyphényl)(hydroxy)méthylène]-5-phényl-1-(2-pyrimidinyl)-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-4-[(4-Ethoxyphenyl)(hydroxy)methylene]-5-phenyl-1-(pyrimidin-2-yl)pyrrolidine-2,3-dione
2,3-Pyrrolidinedione, 4-[(4-ethoxyphenyl)hydroxymethylene]-5-phenyl-1-(2-pyrimidinyl)-, (4E)- [ACD/Index Name]
(4E)-4-[(4-ethoxyphenyl)(hydroxy)methylidene]-5-phenyl-1-(pyrimidin-2-yl)pyrrolidine-2,3-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.2±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 52.19
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 296.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-017  (Modified Grain method)
    Subcooled liquid VP: 4.05E-014 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):  6.134
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.578E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -15.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1853
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1396
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3685
 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):  5.4E-012 Pa (4.05E-014 mm Hg)
  Log Koa (Koawin est  ): 18.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+005 
       Octanol/air (Koa) model:  3.87E+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 =  76.2117 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 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    :  92.24
      Log Koc:  1.965 

 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 = 1.725 (BCF = 53.08)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.356E+013  hours   (2.232E+012 days)
    Half-Life from Model Lake : 5.843E+014  hours   (2.435E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.006           1.26         1000       
   Water     13              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.417           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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