ChemSpider 2D Image | (5E)-1-(4-Methoxybenzyl)-5-(3,4,5-trimethoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C22H22N2O7

(5E)-1-(4-Methoxybenzyl)-5-(3,4,5-trimethoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC22H22N2O7
  • Average mass426.419 Da
  • Monoisotopic mass426.142700 Da
  • ChemSpider ID1296929

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(4-Methoxybenzyl)-5-(3,4,5-trimethoxybenzyliden)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-(4-Methoxybenzyl)-5-(3,4,5-trimethoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(4-Méthoxybenzyl)-5-(3,4,5-triméthoxybenzylidène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[(4-methoxyphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylene]-, (5E)- [ACD/Index Name]
(5E)-1-(4-methoxybenzyl)-5-(3,4,5-trimethoxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
(5E)-1-[(4-METHOXYPHENYL)METHYL]-5-[(3,4,5-TRIMETHOXYPHENYL)METHYLIDENE]-1,3-DIAZINANE-2,4,6-TRIONE
1-(4-Methoxy-benzyl)-5-(3,4,5-trimethoxy-benzylidene)-pyrimidine-2,4,6-trione
1-[(4-methoxyphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione

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

A2347/0099106 [DBID]
ZINC01197332 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.47
ACD/KOC (pH 5.5): 222.77
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 5.71
ACD/KOC (pH 7.4): 94.45
Polar Surface Area: 103 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 325.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-017  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  22.67
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.158E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -18.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0722
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0243  (months      )
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2259
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5764
 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):  4.47E-012 Pa (3.35E-014 mm Hg)
  Log Koa (Koawin est  ): 21.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+005 
       Octanol/air (Koa) model:  3.19E+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 = 219.7930 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 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    :  3.942E+004
      Log Koc:  4.596 

 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 = 1.073 (BCF = 11.82)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+017  hours   (1.343E+016 days)
    Half-Life from Model Lake : 3.517E+018  hours   (1.465E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.58e-006       1.07         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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