(5E)-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 ID1160176

- Double-bond stereo

More details:

Names and Synonyms

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

(5E)-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]

(5E)-1-(2-Furylmethyl)-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

(5E)-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]

(5E)-1-(2-Furylmethyl)-5-({1-[2-(4-methylphenoxy)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-(4-methylphenoxy)ethyl]-1H-indol-3-yl]methylene]-, (5E)- [ACD/Index Name]

(5E)-1-(furan-2-ylmethyl)-2-hydroxy-5-({1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}methylidene)pyrimidine-4,6(1H,5H)-dione

(5E)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

345335-15-1 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

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

More details:

Search ChemSpider:

Search Google: