ChemSpider 2D Image | 1-(3-Methoxyphenyl)-3-methyl-4-{(2E)-2-[1-(4-pyridinyl)ethylidene]hydrazino}-1H-pyrazolo[3,4-d]pyrimidine | C20H19N7O

1-(3-Methoxyphenyl)-3-methyl-4-{(2E)-2-[1-(4-pyridinyl)ethylidene]hydrazino}-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC20H19N7O
  • Average mass373.411 Da
  • Monoisotopic mass373.165100 Da
  • ChemSpider ID7879089

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(3-Methoxyphenyl)-3-methyl-4-{(2E)-2-[1-(4-pyridinyl)ethyliden]hydrazino}-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-3-methyl-4-{(2E)-2-[1-(4-pyridinyl)ethylidene]hydrazino}-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-3-méthyl-4-{(2E)-2-[1-(4-pyridinyl)éthylidène]hydrazino}-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-(3-methoxyphenyl)-3-methyl-4-{(2E)-2-[1-(pyridin-4-yl)ethylidene]hydrazinyl}-1H-pyrazolo[3,4-d]pyrimidine
ethanone, 1-(4-pyridinyl)-, 2-[1-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazone, (1E)- [ACD/Index Name]
GW809885X
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL442363/
N-[1-(3-Methoxy-phenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-[1-pyridin-4-yl-eth-(E)-ylidene]-hydrazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.5±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 111.53
ACD/KOC (pH 5.5): 998.46
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 76.16
ACD/KOC (pH 7.4): 681.80
Polar Surface Area: 90 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 283.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-009 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):  19.96
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.209E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -18.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6018
   Biowin2 (Non-Linear Model)     :   0.2485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0268  (months      )
   Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1208
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2654
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 21.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  5.5E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.3057 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.081E+005
      Log Koc:  5.318 

 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 = 1.418 (BCF = 26.2)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+017  hours   (7.678E+015 days)
    Half-Life from Model Lake :  2.01E+018  hours   (8.376E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.6e-011        1.07         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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