ChemSpider 2D Image | MFCD02984631 | C21H18ClFN6O2

MFCD02984631

  • Molecular FormulaC21H18ClFN6O2
  • Average mass440.858 Da
  • Monoisotopic mass440.116394 Da
  • ChemSpider ID7911769

  • Double-bond stereo - Double-bond stereo

More details:

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

7-(2-Chlorbenzyl)-8-[(2E)-2-(4-fluorbenzyliden)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-8-[(2E)-2-(4-fluorobenzylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-8-[(2E)-2-(4-fluorobenzylidène)hydrazino]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 4-fluoro-, 1-[2-[7-[(2-chlorophenyl)methyl]-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
MFCD02984631
378202-68-7 [RN]
4-fluorobenzaldehyde [7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazone
7-(2-chlorobenzyl)-8-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 639.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.8±34.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 116.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2368.59
    ACD/KOC (pH 5.5): 9058.47
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2368.49
    ACD/KOC (pH 7.4): 9058.06
    Polar Surface Area: 83 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 307.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.7693
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056032 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 :   1.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4547
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6114  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5748
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4630
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 18.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  2.61E+005 
   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 =  45.5994 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.815 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    :  2.592E+004
      Log Koc:  4.414 

 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 = 2.316 (BCF = 206.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.436E+012  hours   (2.682E+011 days)
    Half-Life from Model Lake : 7.021E+013  hours   (2.926E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000428        5.63         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.44            3.89e+004    0          
     Persistence Time: 8e+003 hr

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