ChemSpider 2D Image | Methyl (3-{(E)-[1-(4-methoxyphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-1H-indol-1-yl)acetate | C23H19N3O6

Methyl (3-{(E)-[1-(4-methoxyphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-1H-indol-1-yl)acetate

  • Molecular FormulaC23H19N3O6
  • Average mass433.414 Da
  • Monoisotopic mass433.127380 Da
  • ChemSpider ID1456861
  • Double-bond stereo - Double-bond stereo


More details:






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

(3-{(E)-[1-(4-Méthoxyphényl)-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène]méthyl}-1H-indol-1-yl)acétate de méthyle [French] [ACD/IUPAC Name]
1H-indole-1-acetic acid, 3-[(E)-[1,6-dihydro-4-hydroxy-1-(4-methoxyphenyl)-2,6-dioxo-5(2H)-pyrimidinylidene]methyl]-, methyl ester
1H-Indole-1-acetic acid, 3-[(E)-[tetrahydro-1-(4-methoxyphenyl)-2,4,6-trioxo-5(2H)-pyrimidinylidene]methyl]-, methyl ester [ACD/Index Name]
Methyl (3-{(E)-[1-(4-methoxyphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-1H-indol-1-yl)acetate [ACD/IUPAC Name]
Methyl-(3-{(E)-[1-(4-methoxyphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-1H-indol-1-yl)acetat [German] [ACD/IUPAC Name]
2-[3-[(E)-[2,4,6-triketo-1-(4-methoxyphenyl)hexahydropyrimidin-5-ylidene]methyl]indol-1-yl]acetic acid methyl ester
348576-64-7 [RN]
methyl (3-{(E)-[4-hydroxy-1-(4-methoxyphenyl)-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}-1H-indol-1-yl)acetate
METHYL 2-[3-[(E)-[1-(4-METHOXYPHENYL)-2,4,6-TRIOXO-1,3-DIAZINAN-5-YLIDENE]METHYL]INDOL-1-YL]ACETATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.90
ACD/KOC (pH 5.5): 326.22
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 12.04
ACD/KOC (pH 7.4): 171.57
Polar Surface Area: 107 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 315.1±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-019  (Modified Grain method)
    Subcooled liquid VP: 2.77E-015 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):  34.9
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -18.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8473
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0921
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1204
 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):  3.69E-013 Pa (2.77E-015 mm Hg)
  Log Koa (Koawin est  ): 20.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+006 
       Octanol/air (Koa) model:  1.47E+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 = 169.0152 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 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    :  3548
      Log Koc:  3.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.864 (BCF = 7.313)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+017  hours   (1.157E+016 days)
    Half-Life from Model Lake : 3.029E+018  hours   (1.262E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       3.88e-005       1.36         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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