ChemSpider 2D Image | (5Z)-1-(2-Furylmethyl)-5-({1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-indol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C24H22N4O5

(5Z)-1-(2-Furylmethyl)-5-({1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-indol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC24H22N4O5
  • Average mass446.455 Da
  • Monoisotopic mass446.159027 Da
  • ChemSpider ID1108203

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-1-(2-Furylmethyl)-5-({1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-indol-3-yl}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-1-(2-Furylmethyl)-5-({1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-indol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-(2-Furylméthyl)-5-({1-[2-oxo-2-(1-pyrrolidinyl)éthyl]-1H-indol-3-yl}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5Z)-1-(2-Furylmethyl)-5-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(2-furanylmethyl)-5-[[1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-indol-3-yl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-1-(furan-2-ylmethyl)-5-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-1-(furan-2-ylmethyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
(5Z)-3-(furan-2-ylmethyl)-6-hydroxy-5-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}methylidene)pyrimidine-2,4(3H,5H)-dione
1-Furan-2-ylmethyl-5-[1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1H-indol-3-ylmethylene]-pyrimidine-2,4,6-trione
371204-38-5 [RN]
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    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: 1.706
    Molar Refractivity: 120.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.69
    ACD/KOC (pH 5.5): 354.54
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 15.21
    ACD/KOC (pH 7.4): 209.88
    Polar Surface Area: 105 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 63.4±7.0 dyne/cm
    Molar Volume: 308.7±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  804.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-020  (Modified Grain method)
    Subcooled liquid VP: 2.46E-016 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):  5.648
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.982E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -22.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7451
   Biowin2 (Non-Linear Model)     :   0.3453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1583  (months      )
   Biowin4 (Primary Survey Model) :   3.4090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3449
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0302
 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):  3.28E-014 Pa (2.46E-016 mm Hg)
  Log Koa (Koawin est  ): 25.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+007 
       Octanol/air (Koa) model:  7.14E+012 
   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 = 285.4333 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.980 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.651E+006
      Log Koc:  6.218 

 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 = 1.503 (BCF = 31.86)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+021  hours   (8.464E+019 days)
    Half-Life from Model Lake : 2.216E+022  hours   (9.234E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       3.66e-008       0.841        1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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