(5E)-5-({1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

Molecular FormulaC₂₆H₂₆N₄O₃
Average mass442.510 Da
Monoisotopic mass442.200500 Da
ChemSpider ID1446764

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

(5E)-5-({1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylen)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

(5E)-5-({1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

(5E)-5-({1-[4-(Diméthylamino)phényl]-2,5-diméthyl-1H-pyrrol-3-yl}méthylène)-1-(4-méthylphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

(5E)-5-({1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

(5E)-5-({1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-6-hydroxy-3-(4-methylphenyl)pyrimidine-2,4(3H,5H)-dione

2,4(3H,5H)-pyrimidinedione, 5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-6-hydroxy-3-(4-methylphenyl)-, (5E)-

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-1-(4-methylphenyl)-, (5E)- [ACD/Index Name]

(5E)-5-({1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene)-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

(5E)-5-({1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene)-6-hydroxy-3-(4-methylphenyl)pyrimidine-2,4(3H,5H)-dione

(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

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

A2321/0097876 [DBID]

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:	1.2±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.631
Molar Refractivity:	128.7±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.00
ACD/LogD (pH 5.5):	4.10
ACD/BCF (pH 5.5):	769.73
ACD/KOC (pH 5.5):	4035.09
ACD/LogD (pH 7.4):	3.85
ACD/BCF (pH 7.4):	434.60
ACD/KOC (pH 7.4):	2278.27
Polar Surface Area:	75 Å²
Polarizability:	51.0±0.5 10^-24cm³
Surface Tension:	45.9±7.0 dyne/cm
Molar Volume:	361.3±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-019  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.3748
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.482E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -19.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4956
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7419  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7157  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4838
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4456
 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):  2.71E-013 Pa (2.03E-015 mm Hg)
  Log Koa (Koawin est  ): 23.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+007 
       Octanol/air (Koa) model:  9.64E+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 = 214.5829 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 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
   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    :  2.421E+005
      Log Koc:  5.384 

 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 = 2.588 (BCF = 387.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+018  hours   (4.424E+016 days)
    Half-Life from Model Lake : 1.158E+019  hours   (4.826E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.44e-006       1.1          1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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(5E)-5-({1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

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