ChemSpider 2D Image | (5E)-5-(1-{[3-(Diethylamino)propyl]amino}ethylidene)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C20H28N4O3

(5E)-5-(1-{[3-(Diethylamino)propyl]amino}ethylidene)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC20H28N4O3
  • Average mass372.461 Da
  • Monoisotopic mass372.216156 Da
  • ChemSpider ID4535656

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(1-{[3-(Diethylamino)propyl]amino}ethyliden)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-5-(1-{[3-(Diethylamino)propyl]amino}ethylidene)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-5-(1-{[3-(Diéthylamino)propyl]amino}éthylidène)-1-(4-méthylphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[1-[[3-(diethylamino)propyl]amino]ethylidene]-1-(4-methylphenyl)-, (5E)- [ACD/Index Name]
(5E)-5-(1-{[3-(diethylammonio)propyl]amino}ethylidene)-1-(4-methylphenyl)-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate
(5E)-5-[1-[3-(diethylazaniumyl)propylamino]ethylidene]-1-(4-methylphenyl)-4,6-dioxopyrimidin-2-olate
1164524-68-8 [RN]

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

MLS000041293 [DBID]
SMR000044081 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.560
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 320.5±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  316.3
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  696.41 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 :   2.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -16.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5735
   Biowin2 (Non-Linear Model)     :   0.0565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0708  (months      )
   Biowin4 (Primary Survey Model) :   2.9971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1249
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9237
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 18.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  5.38E+005 
   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 = 194.0659 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3397
      Log Koc:  3.531 

 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 = 0.342 (BCF = 2.197)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+015  hours   (1.883E+014 days)
    Half-Life from Model Lake : 4.931E+016  hours   (2.054E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.33e-006       1.25         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement