ChemSpider 2D Image | (5E)-5-(1H-Indol-3-ylmethylene)-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C20H15N3O4

(5E)-5-(1H-Indol-3-ylmethylene)-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC20H15N3O4
  • Average mass361.351 Da
  • Monoisotopic mass361.106262 Da
  • ChemSpider ID4453403

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-Hydroxy-5-(1H-indol-3-ylmethylene)-1-(4-methoxyphenyl)pyrimidine-4,6(1H,5H)-dione
(5E)-5-(1H-Indol-3-ylmethylen)-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-5-(1H-Indol-3-ylmethylene)-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-5-(1H-Indol-3-ylméthylène)-1-(4-méthoxyphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-5-(1H-Indol-3-ylmethylene)-1-(4-methoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1H-indol-3-ylmethylene)-1-(4-methoxyphenyl)-, (5E)- [ACD/Index Name]
4,6(1H,5H)-pyrimidinedione, 2-hydroxy-5-(1H-indol-3-ylmethylene)-1-(4-methoxyphenyl)-, (5E)-
(5E)-2-hydroxy-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)pyrimidine-4,6(1H,5H)-dione
(5E)-5-(1H-indol-3-ylmethylene)-1-(4-methoxyphenyl)barbituric acid
(5E)-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2438/0103338 [DBID]
BAS 03276913 [DBID]
ZINC01300517 [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: 1.725
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.25
    ACD/KOC (pH 5.5): 196.49
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 7.93
    ACD/KOC (pH 7.4): 138.56
    Polar Surface Area: 92 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 251.5±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-017  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  115.8
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.775E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -17.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7074
   Biowin2 (Non-Linear Model)     :   0.5314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0871
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0021
 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):  4.41E-012 Pa (3.31E-014 mm Hg)
  Log Koa (Koawin est  ): 19.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+005 
       Octanol/air (Koa) model:  6.05E+006 
   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 = 168.5081 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 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    :  4106
      Log Koc:  3.613 

 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 = 0.796 (BCF = 6.258)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+016  hours   (5.367E+014 days)
    Half-Life from Model Lake : 1.405E+017  hours   (5.855E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       5.81e-005       1.36         1000       
   Water     24.2            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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