ChemSpider 2D Image | (5Z)-5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H17FN2O5

(5Z)-5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H17FN2O5
  • Average mass396.368 Da
  • Monoisotopic mass396.112152 Da
  • ChemSpider ID4617201

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(3-Allyl-4-hydroxy-5-methoxybenzyliden)-1-(4-fluorphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-5-(3-Allyl-4-hydroxy-5-méthoxybenzylidène)-1-(4-fluorophényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-fluorophenyl)-5-[[4-hydroxy-3-methoxy-5-(2-propen-1-yl)phenyl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-1-(4-fluorophenyl)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
(5Z)-5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-1-(4-fluorophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
470711-39-8 [RN]
5-(3-Allyl-4-hydroxy-5-methoxy-benzylidene)-1-(4-fluoro-phenyl)-pyrimidine-2,4,6-trione

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

ZINC02209804 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 36.76
    ACD/KOC (pH 5.5): 456.24
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 13.02
    ACD/KOC (pH 7.4): 161.65
    Polar Surface Area: 96 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 286.1±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-018  (Modified Grain method)
    Subcooled liquid VP: 4.14E-015 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):  14.77
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.181E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -17.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0512
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8397  (months      )
   Biowin4 (Primary Survey Model) :   3.3376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1715
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0268
 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):  5.52E-013 Pa (4.14E-015 mm Hg)
  Log Koa (Koawin est  ): 20.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+006 
       Octanol/air (Koa) model:  3.56E+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 =  78.6243 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.054E+004
      Log Koc:  4.023 

 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 = 1.409 (BCF = 25.64)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+016  hours   (5.251E+014 days)
    Half-Life from Model Lake : 1.375E+017  hours   (5.728E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000257        2.35         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.172           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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