ChemSpider 2D Image | (5E)-1-Mesityl-5-({[2-(1-piperazinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C20H27N5O3

(5E)-1-Mesityl-5-({[2-(1-piperazinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC20H27N5O3
  • Average mass385.460 Da
  • Monoisotopic mass385.211395 Da
  • ChemSpider ID21334567

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-Mesityl-5-({[2-(1-piperazinyl)ethyl]amino}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-Mesityl-5-({[2-(1-piperazinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-Mésityl-5-({[2-(1-pipérazinyl)éthyl]amino}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-1-Mesityl-5-({[2-(piperazin-1-yl)ethyl]amino}methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[2-(1-piperazinyl)ethyl]amino]methylene]-1-(2,4,6-trimethylphenyl)-, (5E)- [ACD/Index Name]
(5E)-5-[(2-piperazin-1-ylethylamino)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
(5E)-6-hydroxy-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-3-(2,4,6-trimethylphenyl)pyrimidine-2,4(3H,5H)-dione
380588-56-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 300.0±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): -1.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 293.8±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-017  (Modified Grain method)
    Subcooled liquid VP: 1.77E-014 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):  1152
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3853e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -20.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.3237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9169  (months      )
   Biowin4 (Primary Survey Model) :   2.8846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1281
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6920
 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):  2.36E-012 Pa (1.77E-014 mm Hg)
  Log Koa (Koawin est  ): 19.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+006 
       Octanol/air (Koa) model:  3.58E+006 
   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 = 293.0488 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.279 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5765
      Log Koc:  3.761 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.835E+018  hours   (2.431E+017 days)
    Half-Life from Model Lake : 6.365E+019  hours   (2.652E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.21e-007       0.871        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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