ChemSpider 2D Image | MFCD03417483 | C21H18ClFN6O2

MFCD03417483

  • Molecular FormulaC21H18ClFN6O2
  • Average mass440.858 Da
  • Monoisotopic mass440.116394 Da
  • ChemSpider ID7896927

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-2-(2-Chlor-6-fluorbenzyliden)hydrazino]-3-methyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2E)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-3-methyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2E)-2-(2-Chloro-6-fluorobenzylidène)hydrazino]-3-méthyl-7-(4-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 2-chloro-6-fluoro-, 1-[2-[2,3,6,7-tetrahydro-3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
MFCD03417483
2-CHLORO-6-FLUOROBENZALDEHYDE [3-METHYL-7-(4-METHYLBENZYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]HYDRAZONE
536718-95-3 [RN]
8-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]-3-methyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
8-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]-6-hydroxy-3-methyl-7-(4-methylbenzyl)-3,7-dihydro-2H-purin-2-one
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

    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: 1.688
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1177.86
    ACD/KOC (pH 5.5): 5493.77
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1165.30
    ACD/KOC (pH 7.4): 5435.17
    Polar Surface Area: 92 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 301.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-017  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.3973
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051967 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 :   9.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4001
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5419
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6598
 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):  3.59E-012 Pa (2.69E-014 mm Hg)
  Log Koa (Koawin est  ): 18.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+005 
       Octanol/air (Koa) model:  1.11E+006 
   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 =  48.8367 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.628 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    :  3.38E+004
      Log Koc:  4.529 

 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 = 2.575 (BCF = 375.4)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+013  hours   (5.347E+011 days)
    Half-Life from Model Lake :   1.4E+014  hours   (5.833E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00984         5.26         1000       
   Water     4.27            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 7.2e+003 hr

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