ChemSpider 2D Image | 6-[(2E)-2-(2-Methylbenzylidene)hydrazino]-3H-purine | C13H12N6

6-[(2E)-2-(2-Methylbenzylidene)hydrazino]-3H-purine

  • Molecular FormulaC13H12N6
  • Average mass252.275 Da
  • Monoisotopic mass252.112350 Da
  • ChemSpider ID11971203

  • Double-bond stereo - Double-bond stereo

More details:

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

6-[(2E)-2-(2-Methylbenzyliden)hydrazino]-3H-purin [German] [ACD/IUPAC Name]
6-[(2E)-2-(2-Methylbenzylidene)hydrazino]-3H-purine [ACD/IUPAC Name]
6-[(2E)-2-(2-Méthylbenzylidène)hydrazino]-3H-purine [French] [ACD/IUPAC Name]
6-[(2E)-2-(2-Methylbenzylidene)hydrazino]-9H-purine
Benzaldehyde, 2-methyl-, 2-(9H-purin-6-yl)hydrazone [ACD/Index Name]
(E)-6-(2-(2-methylbenzylidene)hydrazinyl)-9H-purine
[(1E)-2-(2-methylphenyl)-1-azavinyl]purin-6-ylamine
537667-44-0 [RN]
N-[(E)-(2-methylphenyl)methylideneamino]-7H-purin-6-amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 553.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.3±30.1 °C
    Index of Refraction: 1.725
    Molar Refractivity: 72.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 105.57
    ACD/KOC (pH 5.5): 966.66
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 81.13
    ACD/KOC (pH 7.4): 742.90
    Polar Surface Area: 79 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 183.8±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-008 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):  3643
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.012E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -12.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.5009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0426
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0752
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  3.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2015 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4586
      Log Koc:  3.661 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.569E+010  hours   (2.32E+009 days)
    Half-Life from Model Lake : 6.075E+011  hours   (2.531E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.73e-006       1.23         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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