(5Z)-5-({2,5-Dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}methylene)-1-phenyl-2-sulfanylpyrimidine-4,6(1H,5H)-dione

Molecular FormulaC₂₇H₂₆N₄O₃S
Average mass486.585 Da
Monoisotopic mass486.172546 Da
ChemSpider ID1120055

- Double-bond stereo

More details:

Names and Synonyms

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

(5Z)-5-({2,5-Dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}methylen)-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]

(5Z)-5-({2,5-Dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}methylene)-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]

(5Z)-5-({2,5-Diméthyl-1-[4-(4-morpholinyl)phényl]-1H-pyrrol-3-yl}méthylène)-1-phényl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]

(5Z)-5-({2,5-Dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}methylene)-1-phenyl-2-sulfanylpyrimidine-4,6(1H,5H)-dione

(5Z)-5-({2,5-Dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}methylene)-1-phenyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

4,6(1H,5H)-pyrimidinedione, 5-[[2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl]methylene]-2-mercapto-1-phenyl-, (5Z)-

4,6(1H,5H)-Pyrimidinedione, 5-[[2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl]methylene]dihydro-1-phenyl-2-thioxo-, (5Z)- [ACD/Index Name]

(5Z)-5-({2,5-dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-phenyl-2-sulfanylpyrimidine-4,6(1H,5H)-dione

(5Z)-5-({2,5-dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}methylidene)-1-phenyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

More...

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

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:	1.678
Molar Refractivity:	139.2±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.18
ACD/LogD (pH 5.5):	2.86
ACD/BCF (pH 5.5):	77.32
ACD/KOC (pH 5.5):	666.98
ACD/LogD (pH 7.4):	1.53
ACD/BCF (pH 7.4):	3.56
ACD/KOC (pH 7.4):	30.68
Polar Surface Area:	99 Å²
Polarizability:	55.2±0.5 10^-24cm³
Surface Tension:	51.5±7.0 dyne/cm
Molar Volume:	369.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  776.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-019  (Modified Grain method)
    Subcooled liquid VP: 1.48E-015 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):  0.0668
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -17.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.2284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3154
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6650
 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):  1.97E-013 Pa (1.48E-015 mm Hg)
  Log Koa (Koawin est  ): 22.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+007 
       Octanol/air (Koa) model:  7.31E+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 = 291.2363 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.443 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    :  4.13E+004
      Log Koc:  4.616 

 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 = 3.011 (BCF = 1026)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+016  hours   (9.91E+014 days)
    Half-Life from Model Lake : 2.595E+017  hours   (1.081E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000144        0.826        1000       
   Water     3.22            4.32e+003    1000       
   Soil      86.4            8.64e+003    1000       
   Sediment  10.4            3.89e+004    0          
     Persistence Time: 8.95e+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

Found 2321 results

(5Z)-5-({2,5-Dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}methylene)-1-phenyl-2-sulfanylpyrimidine-4,6(1H,5H)-dione

More details:

Search ChemSpider:

Search Google: