ChemSpider 2D Image | MFCD02668480 | C16H15ClN6O3

MFCD02668480

  • Molecular FormulaC16H15ClN6O3
  • Average mass374.782 Da
  • Monoisotopic mass374.089417 Da
  • ChemSpider ID7836721

  • Double-bond stereo - Double-bond stereo

More details:

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

7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 2-[(1E)-(4-chlorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD02668480
N'-[(E)-(4-Chlorophenyl)methylene]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Chlorophényl)méthylène]-2-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-chlorophenyl)methylidene]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetohydrazide
N'-[(E)-(4-Chlorphenyl)methylen]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetohydrazid [German] [ACD/IUPAC Name]
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid (4-chloro-benzylidene)-hydrazide
499126-08-8 [RN]
N-[(1E)-2-(4-chlorophenyl)-1-azavinyl]-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetamide
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

    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: 1.697
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.93
    ACD/KOC (pH 5.5): 317.33
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.93
    ACD/KOC (pH 7.4): 317.33
    Polar Surface Area: 100 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 250.5±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  243.5
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.2 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 :   8.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -16.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3867
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1643  (months      )
   Biowin4 (Primary Survey Model) :   3.1417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3151
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1434
 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):  1.41E-010 Pa (1.06E-012 mm Hg)
  Log Koa (Koawin est  ): 17.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+004 
       Octanol/air (Koa) model:  2.04E+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 =  29.0736 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.415 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    :  191.5
      Log Koc:  2.282 

 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 = 0.431 (BCF = 2.7)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+015  hours   (5.428E+013 days)
    Half-Life from Model Lake : 1.421E+016  hours   (5.922E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.45e-005       8.83         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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