(5E)-5-{[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene}-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

Molecular FormulaC₂₆H₂₅N₃O₄
Average mass443.494 Da
Monoisotopic mass443.184509 Da
ChemSpider ID1469162

- 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-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

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

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

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

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

(5E)-5-{[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-{[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene}-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

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

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

(5E)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

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

BAS 00886822 [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:	1.625
Molar Refractivity:	126.2±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.27
ACD/LogD (pH 5.5):	4.00
ACD/BCF (pH 5.5):	642.53
ACD/KOC (pH 5.5):	3549.10
ACD/LogD (pH 7.4):	3.73
ACD/BCF (pH 7.4):	345.24
ACD/KOC (pH 7.4):	1906.95
Polar Surface Area:	81 Å²
Polarizability:	50.0±0.5 10^-24cm³
Surface Tension:	45.2±7.0 dyne/cm
Molar Volume:	357.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-019  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.1523
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -18.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8870
   Biowin2 (Non-Linear Model)     :   0.7803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8616  (months      )
   Biowin4 (Primary Survey Model) :   3.0109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1739
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3895
 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):  2.59E-013 Pa (1.94E-015 mm Hg)
  Log Koa (Koawin est  ): 23.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+007 
       Octanol/air (Koa) model:  6.61E+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 = 213.0188 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  1.001E+005
      Log Koc:  5.001 

 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 = 2.935 (BCF = 860.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+017  hours   (1.077E+016 days)
    Half-Life from Model Lake :  2.82E+018  hours   (1.175E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       2.73e-005       1.1          1000       
   Water     7.12            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

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(5E)-5-{[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene}-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

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