ChemSpider 2D Image | (5Z)-5-({[4-(Diethylamino)phenyl]amino}methylene)-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H21FN4O3

(5Z)-5-({[4-(Diethylamino)phenyl]amino}methylene)-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID4618732
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-({[4-(Diethylamino)phenyl]amino}methylen)-1-(4-fluorphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-5-({[4-(Diethylamino)phenyl]amino}methylene)-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-5-({[4-(Diéthylamino)phényl]amino}méthylène)-1-(4-fluorophényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5Z)-5-({[4-(Diethylamino)phenyl]amino}methylene)-1-(4-fluorophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[4-(diethylamino)phenyl]amino]methylene]-1-(4-fluorophenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-({[4-(diethylamino)phenyl]amino}methylidene)-3-(4-fluorophenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
380578-46-1 [RN]
c21h21fn4o3

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

ZINC02248706 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.39
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 49.84
Polar Surface Area: 82 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 67.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-016  (Modified Grain method)
    Subcooled liquid VP: 2.08E-013 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):  39.08
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -16.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6902
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5264  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5208
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4607
 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):  2.77E-011 Pa (2.08E-013 mm Hg)
  Log Koa (Koawin est  ): 18.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+005 
       Octanol/air (Koa) model:  1.36E+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 = 225.0941 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   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    :  2.192E+004
      Log Koc:  4.341 

 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 = 1.028 (BCF = 10.66)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+015  hours   (6.308E+013 days)
    Half-Life from Model Lake : 1.652E+016  hours   (6.881E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       2.79e-005       1.13         1000       
   Water     17.3            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 3.74e+003 hr




                    

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