ChemSpider 2D Image | (5E)-1-(4-Methoxyphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C20H16N2O4

(5E)-1-(4-Methoxyphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID1465418

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(4-Methoxyphenyl)-5-[(2E)-3-phenyl-2-propen-1-yliden]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-(4-Methoxyphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(4-Méthoxyphényl)-5-[(2E)-3-phényl-2-propén-1-ylidène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-1-(4-methoxyphenyl)-5-[(2E)-3-phenylprop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-methoxyphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-, (5E)- [ACD/Index Name]
(5E)-1-(4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
1-(4-Methoxyphenyl)-5-(3-phenyl-2-propen-1-ylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1-(4-Methoxy-phenyl)-5-(3-phenyl-allylidene)-pyrimidine-2,4,6-trione
358286-23-4 [RN]

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

ZINC00493818 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.83
    ACD/KOC (pH 5.5): 485.00
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 21.67
    ACD/KOC (pH 7.4): 263.80
    Polar Surface Area: 76 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 257.3±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  34.66
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -13.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.8918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0361
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0733
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 16.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  4.04E+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 =  38.1869 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  2272
      Log Koc:  3.356 

 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 = 1.340 (BCF = 21.86)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+012  hours   (6.857E+010 days)
    Half-Life from Model Lake : 1.795E+013  hours   (7.481E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00876         1.99         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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