ChemSpider 2D Image | 5-({1-[4-(Dimethylamino)phenyl]-1H-pyrrol-2-yl}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H20N4O3

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

  • Molecular FormulaC19H20N4O3
  • Average mass352.387 Da
  • Monoisotopic mass352.153534 Da
  • ChemSpider ID1129962

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[1-[4-(dimethylamino)phenyl]-1H-pyrrol-2-yl]methylene]-1,3-dimethyl- [ACD/Index Name]
5-({1-[4-(Dimethylamino)phenyl]-1H-pyrrol-2-yl}methylen)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-({1-[4-(Dimethylamino)phenyl]-1H-pyrrol-2-yl}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-({1-[4-(Diméthylamino)phényl]-1H-pyrrol-2-yl}méthylène)-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-({1-[4-(Dimethylamino)phenyl]-1H-pyrrol-2-yl}methylene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
347388-27-6 [RN]
5-({1-[4-(dimethylamino)phenyl]-1H-pyrrol-2-yl}methylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-[1-(4-Dimethylamino-phenyl)-1H-pyrrol-2-ylmethylene]-1,3-dimethyl-pyrimidine-2,4,6-trione

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

ZINC01185651 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.6±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.27
    ACD/KOC (pH 5.5): 171.09
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.31
    ACD/KOC (pH 7.4): 171.81
    Polar Surface Area: 66 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 284.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-014  (Modified Grain method)
    Subcooled liquid VP: 3.82E-011 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):  108.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.888E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -19.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3745
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1656  (months      )
   Biowin4 (Primary Survey Model) :   3.0513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3557
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2986
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 21.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  8.13E+008 
   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 = 216.2901 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  2234
      Log Koc:  3.349 

 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 = 0.872 (BCF = 7.441)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+018  hours   (5.654E+016 days)
    Half-Life from Model Lake :  1.48E+019  hours   (6.168E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.43e-010       1.09         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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