Found 557 results

Search term: MF = 'C_{18}H_{13}FN_{2}O_{4}'
ChemSpider 2D Image | (5Z)-1-(4-Fluorobenzyl)-5-[(2E)-3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H13FN2O4

(5Z)-1-(4-Fluorobenzyl)-5-[(2E)-3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H13FN2O4
  • Average mass340.305 Da
  • Monoisotopic mass340.085938 Da
  • ChemSpider ID762432

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-1-(4-Fluorbenzyl)-5-[(2E)-3-(2-furyl)-2-propen-1-yliden]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-1-(4-Fluorobenzyl)-5-[(2E)-3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-(4-Fluorobenzyl)-5-[(2E)-3-(2-furyl)-2-propén-1-ylidène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5Z)-1-(4-Fluorobenzyl)-5-[(2E)-3-(2-furyl)prop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[(4-fluorophenyl)methyl]-5-[(2E)-3-(2-furanyl)-2-propen-1-ylidene]-, (5Z)- [ACD/Index Name]
(5Z)-1-(4-fluorobenzyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-1-(4-fluorobenzyl)-5-[(E)-3-(2-furyl)prop-2-enylidene]barbituric acid
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
1-(4-Fluoro-benzyl)-5-(3-furan-2-yl-allylidene)-pyrimidine-2,4,6-trione
1-(4-Fluorobenzyl)-5-[3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00440978 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.39
    ACD/KOC (pH 5.5): 360.54
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 11.41
    ACD/KOC (pH 7.4): 155.88
    Polar Surface Area: 80 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 234.4±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-014  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  17.69
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -13.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2245
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0402  (months      )
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2625
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0598
 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):  1.17E-009 Pa (8.75E-012 mm Hg)
  Log Koa (Koawin est  ): 16.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+003 
       Octanol/air (Koa) model:  1.5E+004 
   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 =  70.1564 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  2.277E+004
      Log Koc:  4.357 

 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 = 1.647 (BCF = 44.33)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+012  hours   (1E+011 days)
    Half-Life from Model Lake : 2.618E+013  hours   (1.091E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000447        1.6          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.297           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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