ChemSpider 2D Image | (5E)-1-(1,3-Benzodioxol-5-yl)-5-[(1-methyl-1H-indol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H15N3O5

(5E)-1-(1,3-Benzodioxol-5-yl)-5-[(1-methyl-1H-indol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H15N3O5
  • Average mass389.361 Da
  • Monoisotopic mass389.101166 Da
  • ChemSpider ID1433097

  • Double-bond stereo - Double-bond stereo

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

(5E)-1-(1,3-Benzodioxol-5-yl)-2-hydroxy-5-[(1-methyl-1H-indol-3-yl)methylene]pyrimidine-4,6(1H,5H)-dione
(5E)-1-(1,3-Benzodioxol-5-yl)-5-[(1-methyl-1H-indol-3-yl)methylen]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-(1,3-Benzodioxol-5-yl)-5-[(1-methyl-1H-indol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(1,3-Benzodioxol-5-yl)-5-[(1-méthyl-1H-indol-3-yl)méthylène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(1,3-benzodioxol-5-yl)-5-[(1-methyl-1H-indol-3-yl)methylene]-, (5E)- [ACD/Index Name]
4,6(1H,5H)-pyrimidinedione, 1-(1,3-benzodioxol-5-yl)-2-hydroxy-5-[(1-methyl-1H-indol-3-yl)methylene]-, (5E)-
(5E)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-5-[(1-methyl-1H-indol-3-yl)methylidene]pyrimidine-4,6(1H,5H)-dione
(5E)-1-(1,3-benzodioxol-5-yl)-5-[(1-methyl-1H-indol-3-yl)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
(5E)-1-(1,3-benzodioxol-5-yl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
1-(1,3-Benzodioxol-5-yl)-5-[(1-methyl-1H-indol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02210664 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.727
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.46
    ACD/KOC (pH 5.5): 279.56
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 9.69
    ACD/KOC (pH 7.4): 146.75
    Polar Surface Area: 90 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 258.1±7.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-018  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  27.6
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -17.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8260
   Biowin2 (Non-Linear Model)     :   0.8783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2225  (months      )
   Biowin4 (Primary Survey Model) :   3.4402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0363
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1556
 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):  1.95E-012 Pa (1.46E-014 mm Hg)
  Log Koa (Koawin est  ): 20.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+006 
       Octanol/air (Koa) model:  4.9E+007 
   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 = 277.2044 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.781 Min
   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    :  2970
      Log Koc:  3.473 

 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 = 1.203 (BCF = 15.97)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.191E+016  hours   (1.33E+015 days)
    Half-Life from Model Lake : 3.482E+017  hours   (1.451E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       3.41e-005       0.865        1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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