ChemSpider 2D Image | (5Z)-1-(2-Furylmethyl)-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C27H23N3O5

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

  • Molecular FormulaC27H23N3O5
  • Average mass469.489 Da
  • Monoisotopic mass469.163757 Da
  • ChemSpider ID1130801

  • 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-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-1-(2-Furylmethyl)-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-(2-Furylméthyl)-5-({1-[2-(4-méthylphénoxy)éthyl]-1H-indol-3-yl}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5Z)-1-(2-Furylmethyl)-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-3-(2-Furylmethyl)-6-hydroxy-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylene)pyrimidine-2,4(3H,5H)-dione
2,4(3H,5H)-pyrimidinedione, 3-(2-furanylmethyl)-6-hydroxy-5-[[1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl]methylene]-, (5Z)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(2-furanylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-1-(furan-2-ylmethyl)-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-1-(FURAN-2-YLMETHYL)-5-[[1-[2-(4-METHYLPHENOXY)ETHYL]INDOL-3-YL]METHYLIDENE]-1,3-DIAZINANE-2,4,6-TRIONE
(5Z)-3-(furan-2-ylmethyl)-6-hydroxy-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylidene)pyrimidine-2,4(3H,5H)-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 852.16
ACD/KOC (pH 5.5): 4347.75
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 522.51
ACD/KOC (pH 7.4): 2665.83
Polar Surface Area: 94 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 354.4±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  803.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-020  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.06401
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.845E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -18.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7106
   Biowin2 (Non-Linear Model)     :   0.3031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0287  (months      )
   Biowin4 (Primary Survey Model) :   3.1790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3000
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5317
 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):  3.43E-014 Pa (2.57E-016 mm Hg)
  Log Koa (Koawin est  ): 23.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+007 
       Octanol/air (Koa) model:  8.26E+010 
   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 = 298.6688 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.785 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    :  2.218E+006
      Log Koc:  6.346 

 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 = 3.126 (BCF = 1337)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+017  hours   (7.785E+015 days)
    Half-Life from Model Lake : 2.038E+018  hours   (8.493E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.000289        0.807        1000       
   Water     6.32            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  18.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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