ChemSpider 2D Image | N'-{(E)-[1-(4-Fluorobenzyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}heptanehydrazide | C19H23FN4O4

N'-{(E)-[1-(4-Fluorobenzyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}heptanehydrazide

  • Molecular FormulaC19H23FN4O4
  • Average mass390.409 Da
  • Monoisotopic mass390.170319 Da
  • ChemSpider ID4792494

  • Double-bond stereo - Double-bond stereo

More details:

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

heptanoic acid, 2-[(E)-[1-[(4-fluorophenyl)methyl]-1,6-dihydro-4-hydroxy-2,6-dioxo-5(2H)-pyrimidinylidene]methyl]hydrazide
Heptanoic acid, 2-[(E)-[1-[(4-fluorophenyl)methyl]tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene]methyl]hydrazide [ACD/Index Name]
N'-{(E)-[1-(4-Fluorbenzyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}heptanhydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[1-(4-Fluorobenzyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}heptanehydrazide [ACD/IUPAC Name]
N'-{(E)-[1-(4-Fluorobenzyl)-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène]méthyl}heptanehydrazide [French] [ACD/IUPAC Name]
578002-93-4 [RN]
N'-[(E)-[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]heptanehydrazide
N'-{(E)-[1-(4-fluorobenzyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}heptanehydrazide

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

ZINC05347243 [DBID]

    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: 1.595
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.46
    ACD/KOC (pH 5.5): 359.02
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 6.82
    ACD/KOC (pH 7.4): 92.59
    Polar Surface Area: 108 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 296.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-018  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  108.8
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -20.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1399
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2278  (months      )
   Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5741
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1062
 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):  1.48E-012 Pa (1.11E-014 mm Hg)
  Log Koa (Koawin est  ): 22.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+006 
       Octanol/air (Koa) model:  3.7E+009 
   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 =  93.1764 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 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    :  9.224E+004
      Log Koc:  4.965 

 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 = 0.660 (BCF = 4.573)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+019  hours   (5.037E+017 days)
    Half-Life from Model Lake : 1.319E+020  hours   (5.495E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.67e-007       2.71         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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