ChemSpider 2D Image | 4-[(2E)-2-Benzylidenehydrazino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine | C18H14N6

4-[(2E)-2-Benzylidenehydrazino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC18H14N6
  • Average mass314.344 Da
  • Monoisotopic mass314.127991 Da
  • ChemSpider ID7859505

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-Benzylidenehydrazino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-[(2E)-2-Benzylidènehydrazino]-1-phényl-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
4-[(2E)-2-Benzylidenhydrazino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
Benzaldehyde, 2-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)hydrazone [ACD/Index Name]
304872-42-2 [RN]
4-[(2E)-2-benzylidenehydrazinyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
benzaldehyde (1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)hydrazone
N-[(E)-benzylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
N-Benzylidene-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-hydrazine

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

BAS 00288071 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 473.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.9±27.3 °C
    Index of Refraction: 1.707
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 521.11
    ACD/KOC (pH 5.5): 3048.05
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 376.42
    ACD/KOC (pH 7.4): 2201.75
    Polar Surface Area: 68 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 242.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-010  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  146.6
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -14.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8541
   Biowin2 (Non-Linear Model)     :   0.8950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1342
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1604
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 16.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9533 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+005
      Log Koc:  5.029 

 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 = 0.958 (BCF = 9.077)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.919E+013  hours   (7.995E+011 days)
    Half-Life from Model Lake : 2.093E+014  hours   (8.722E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.26e-008       1.22         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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