ChemSpider 2D Image | 5-[4-(Diethylamino)benzylidene]-1-(4-fluorobenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C22H22FN3O3

5-[4-(Diethylamino)benzylidene]-1-(4-fluorobenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC22H22FN3O3
  • Average mass395.427 Da
  • Monoisotopic mass395.164520 Da
  • ChemSpider ID1056815

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[4-(diethylamino)phenyl]methylene]-1-[(4-fluorophenyl)methyl]- [ACD/Index Name]
5-[4-(Diethylamino)benzyliden]-1-(4-fluorbenzyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[4-(Diethylamino)benzylidene]-1-(4-fluorobenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[4-(Diéthylamino)benzylidène]-1-(4-fluorobenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 84.46
ACD/KOC (pH 5.5): 681.35
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 146.79
ACD/KOC (pH 7.4): 1184.22
Polar Surface Area: 70 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 304.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-016  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  1.092
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -15.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4560
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1902
 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):  5.16E-011 Pa (3.87E-013 mm Hg)
  Log Koa (Koawin est  ): 19.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E+004 
       Octanol/air (Koa) model:  7.05E+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 = 174.9416 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 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
   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    :  2.147E+004
      Log Koc:  4.332 

 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 = 2.434 (BCF = 271.8)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+014  hours   (4.851E+012 days)
    Half-Life from Model Lake :  1.27E+015  hours   (5.292E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       8.61e-005       1.32         1000       
   Water     4               4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.06            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

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