ChemSpider 2D Image | (5E)-1-(4-Chlorophenyl)-5-({[4-(4-morpholinyl)phenyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H19ClN4O4

(5E)-1-(4-Chlorophenyl)-5-({[4-(4-morpholinyl)phenyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID4668721
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-1-(4-Chlorophenyl)-5-({[4-(4-morpholinyl)phenyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(4-Chlorophényl)-5-({[4-(4-morpholinyl)phényl]amino}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-1-(4-Chlorphenyl)-5-({[4-(4-morpholinyl)phenyl]amino}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-chlorophenyl)-5-[[[4-(4-morpholinyl)phenyl]amino]methylene]-, (5E)- [ACD/Index Name]
(5E)-1-(4-chlorophenyl)-5-({[4-(morpholin-4-yl)phenyl]amino}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
1-(4-Chlorophenyl)-5-({[4-(4-morpholinyl)phenyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1-(4-Chloro-phenyl)-5-[(4-morpholin-4-yl-phenylamino)-methylene]-pyrimidine-2,4,6-trione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 39.04
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 27.91
Polar Surface Area: 91 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 287.0±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-018  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  155.7
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -19.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4245
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6508  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6604  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4931
 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):  1.52E-012 Pa (1.14E-014 mm Hg)
  Log Koa (Koawin est  ): 20.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+006 
       Octanol/air (Koa) model:  6.61E+007 
   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 = 282.2061 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.289 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    :  2443
      Log Koc:  3.388 

 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 = 0.316 (BCF = 2.068)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.367E+017  hours   (2.653E+016 days)
    Half-Life from Model Lake : 6.945E+018  hours   (2.894E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  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       2.89e-006       0.904        1000       
   Water     41.6            4.32e+003    1000       
   Soil      58.3            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 1.89e+003 hr




                    

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