ChemSpider 2D Image | 5-({1-[2-(2-Chlorophenoxy)ethyl]-1H-indol-3-yl}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C23H20ClN3O4

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

  • Molecular FormulaC23H20ClN3O4
  • Average mass437.876 Da
  • Monoisotopic mass437.114227 Da
  • ChemSpider ID1481080

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[1-[2-(2-chlorophenoxy)ethyl]-1H-indol-3-yl]methylene]-1,3-dimethyl- [ACD/Index Name]
5-({1-[2-(2-Chlorophenoxy)ethyl]-1H-indol-3-yl}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-({1-[2-(2-Chlorophénoxy)éthyl]-1H-indol-3-yl}méthylène)-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-({1-[2-(2-Chlorophenoxy)ethyl]-1H-indol-3-yl}methylene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
5-({1-[2-(2-Chlorphenoxy)ethyl]-1H-indol-3-yl}methylen)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
371236-27-0 [RN]
5-({1-[2-(2-chlorophenoxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-{1-[2-(2-Chloro-phenoxy)-ethyl]-1H-indol-3-ylmethylene}-1,3-dimethyl-pyrimidine-2,4,6-trione

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 617.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.2±34.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 118.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 253.97
    ACD/KOC (pH 5.5): 1832.08
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 253.97
    ACD/KOC (pH 7.4): 1832.08
    Polar Surface Area: 72 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 326.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-016  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.4602
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -17.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4886
   Biowin2 (Non-Linear Model)     :   0.0485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9668  (months      )
   Biowin4 (Primary Survey Model) :   3.1278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2094
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4277
 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):  3.17E-011 Pa (2.38E-013 mm Hg)
  Log Koa (Koawin est  ): 21.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+004 
       Octanol/air (Koa) model:  7.67E+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 = 175.0999 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 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    :  1.256E+005
      Log Koc:  5.099 

 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 = 2.534 (BCF = 341.9)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.88E+015  hours   (4.117E+014 days)
    Half-Life from Model Lake : 1.078E+017  hours   (4.491E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       4.91e-006       1.32         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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