ChemSpider 2D Image | N'-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,4-dichlorobenzohydrazide | C19H14Cl2N6O

N'-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,4-dichlorobenzohydrazide

  • Molecular FormulaC19H14Cl2N6O
  • Average mass413.260 Da
  • Monoisotopic mass412.060608 Da
  • ChemSpider ID1487986

More details:

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

Benzoic acid, 2,4-dichloro-, 2-[1-(phenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazide [ACD/Index Name]
N'-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,4-dichlorbenzohydrazid [German] [ACD/IUPAC Name]
N'-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,4-dichlorobenzohydrazide [ACD/IUPAC Name]
N'-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,4-dichlorobenzohydrazide [French] [ACD/IUPAC Name]
385390-76-1 [RN]
N'-(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)-2,4-dichlorobenzohydrazide

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

ZINC02329312 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 599.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.5±30.1 °C
    Index of Refraction: 1.727
    Molar Refractivity: 109.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 738.92
    ACD/KOC (pH 5.5): 3932.25
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 739.73
    ACD/KOC (pH 7.4): 3936.58
    Polar Surface Area: 85 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 274.5±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-014  (Modified Grain method)
    Subcooled liquid VP: 3.75E-011 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):  1.958
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  644.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -17.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8947  (months      )
   Biowin4 (Primary Survey Model) :   2.9257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8515
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7119
 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):  5E-009 Pa (3.75E-011 mm Hg)
  Log Koa (Koawin est  ): 20.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  600 
       Octanol/air (Koa) model:  1.5E+008 
   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 = 212.1587 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  5.398E+004
      Log Koc:  4.732 

 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 = 2.106 (BCF = 127.5)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.801E+015  hours   (2.834E+014 days)
    Half-Life from Model Lake :  7.42E+016  hours   (3.092E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       3.62e-008       1.21         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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