ChemSpider 2D Image | MFCD02984386 | C21H19FN6O2

MFCD02984386

  • Molecular FormulaC21H19FN6O2
  • Average mass406.413 Da
  • Monoisotopic mass406.155365 Da
  • ChemSpider ID7909446

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-2-Benzylidenehydrazino]-7-(4-fluorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2E)-2-Benzylidènehydrazino]-7-(4-fluorobenzyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[(2E)-2-Benzylidenhydrazino]-7-(4-fluorbenzyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
Benzaldehyde, 1-[2-[7-[(4-fluorophenyl)methyl]-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
MFCD02984386
378209-99-5 [RN]
8-[(2E)-2-benzylidenehydrazinyl]-7-(4-fluorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
8-[(2E)-2-benzylidenehydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
BENZALDEHYDE [7-(4-FLUOROBENZYL)-1,3-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]HYDRAZONE

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 627.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.3±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 111.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.02
    ACD/KOC (pH 5.5): 2014.69
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.04
    ACD/KOC (pH 7.4): 2014.77
    Polar Surface Area: 83 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 298.6±7.0 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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-015  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  4.487
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.759E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -13.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1278
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9161  (months      )
   Biowin4 (Primary Survey Model) :   3.2797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4703
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0620
 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):  5.88E-010 Pa (4.41E-012 mm Hg)
  Log Koa (Koawin est  ): 17.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+003 
       Octanol/air (Koa) model:  4.36E+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 =  48.5908 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.568E+004
      Log Koc:  4.195 

 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 = 1.819 (BCF = 65.98)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.593E+012  hours   (1.914E+011 days)
    Half-Life from Model Lake :  5.01E+013  hours   (2.088E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00051         5.28         1000       
   Water     9.74            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.47            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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