ChemSpider 2D Image | 5-({1-[2-(4-Methoxyphenoxy)ethyl]-1H-indol-3-yl}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C24H23N3O5

5-({1-[2-(4-Methoxyphenoxy)ethyl]-1H-indol-3-yl}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID1482033

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[1-[2-(4-methoxyphenoxy)ethyl]-1H-indol-3-yl]methylene]-1,3-dimethyl- [ACD/Index Name]
5-({1-[2-(4-Methoxyphenoxy)ethyl]-1H-indol-3-yl}methylen)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-({1-[2-(4-Methoxyphenoxy)ethyl]-1H-indol-3-yl}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-({1-[2-(4-Méthoxyphénoxy)éthyl]-1H-indol-3-yl}méthylène)-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-({1-[2-(4-Methoxyphenoxy)ethyl]-1H-indol-3-yl}methylene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
371211-21-1 [RN]
5-({1-[2-(4-methoxyphenoxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-{1-[2-(4-Methoxy-phenoxy)-ethyl]-1H-indol-3-ylmethylene}-1,3-dimethyl-pyrimidine-2,4,6-trione

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

ChemDiv3_003133 [DBID]
ZINC02315652 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.3±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 119.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.81
ACD/KOC (pH 5.5): 842.65
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.81
ACD/KOC (pH 7.4): 842.65
Polar Surface Area: 81 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 339.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-016  (Modified Grain method)
    Subcooled liquid VP: 1.75E-013 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):  1.486
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.875E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -18.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8050
   Biowin2 (Non-Linear Model)     :   0.7941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.3766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0067
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0730
 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):  2.33E-011 Pa (1.75E-013 mm Hg)
  Log Koa (Koawin est  ): 22.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+005 
       Octanol/air (Koa) model:  2.64E+009 
   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 = 188.2521 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 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    :  5.409E+004
      Log Koc:  4.733 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+017  hours   (5.12E+015 days)
    Half-Life from Model Lake : 1.341E+018  hours   (5.585E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       5.63e-007       1.24         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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