ChemSpider 2D Image | 5-(4-Methoxybenzylidene)-1,3-bis(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C26H22N2O4

5-(4-Methoxybenzylidene)-1,3-bis(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID1079445

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(4-methoxyphenyl)methylene]-1,3-bis(4-methylphenyl)- [ACD/Index Name]
5-(4-Methoxybenzyliden)-1,3-bis(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-(4-Methoxybenzylidene)-1,3-bis(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(4-Méthoxybenzylidène)-1,3-bis(4-méthylphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
MFCD00222382 [MDL number]
1,3-bis(4-methylphenyl)-5-((4-methoxyphenyl)methylene)-1,3-diazaperhydroine-2,4,6-trione
1,3-bis(4-methylphenyl)-5-[(4-methoxyphenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione
299420-40-9 [RN]
5-(4-methoxybenzylidene)-1,3-bis(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
5-(4-Methoxy-benzylidene)-1,3-di-p-tolyl-pyrimidine-2,4,6-trione
More...

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

A0445/0020521 [DBID]
ZINC01108087 [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: 608.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.6±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 969.39
ACD/KOC (pH 5.5): 4778.98
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 969.39
ACD/KOC (pH 7.4): 4779.00
Polar Surface Area: 67 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 330.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-016  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  0.8269
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1811e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -12.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7858
   Biowin2 (Non-Linear Model)     :   0.5879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0489  (months      )
   Biowin4 (Primary Survey Model) :   3.1725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0277
 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):  5.11E-011 Pa (3.83E-013 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+004 
       Octanol/air (Koa) model:  1.78E+004 
   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 =  62.4058 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  6.898E+004
      Log Koc:  4.839 

 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 = 2.369 (BCF = 233.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.664E+011  hours   (1.527E+010 days)
    Half-Life from Model Lake : 3.997E+012  hours   (1.665E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0377          3.13         1000       
   Water     10.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  3.12            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement