ChemSpider 2D Image | (5E)-5-[4-(Dimethylamino)benzylidene]-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C20H19N3O3

(5E)-5-[4-(Dimethylamino)benzylidene]-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID5010665

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[4-(Dimethylamino)benzyliden]-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-5-[4-(Dimethylamino)benzylidene]-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-5-[4-(Diméthylamino)benzylidène]-1-(4-méthylphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[4-(dimethylamino)phenyl]methylene]-1-(4-methylphenyl)-, (5E)- [ACD/Index Name]
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
(5E)-5-[4-(dimethylamino)benzylidene]-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
(5E)-5-{[4-(dimethylamino)phenyl]methylidene}-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
(E)-5-(4-(dimethylamino)benzylidene)-1-(p-tolyl)pyrimidine-2,4,6(1H,3H,5H)-trione
330845-05-1 [RN]
5-(4-Dimethylamino-benzylidene)-1-p-tolyl-pyrimidine-2,4,6-trione
More...

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

ZINC00179649 [DBID]

    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: 1.665
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.01
    ACD/KOC (pH 5.5): 820.53
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 55.21
    ACD/KOC (pH 7.4): 545.70
    Polar Surface Area: 70 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 269.3±3.0 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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-012 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):  43.54
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4306
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0974  (months      )
   Biowin4 (Primary Survey Model) :   2.9871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2979
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6067
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 16.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  1.3E+004 
   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 = 214.3109 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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
   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    :  4237
      Log Koc:  3.627 

 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 = 1.245 (BCF = 17.57)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.015E+012  hours   (2.923E+011 days)
    Half-Life from Model Lake : 7.653E+013  hours   (3.189E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.00119         1.1          1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.132           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement