ChemSpider 2D Image | 1-(3-Methoxyphenyl)-4-[(2E)-2-(4-methylbenzylidene)hydrazino]-1H-pyrazolo[3,4-d]pyrimidine | C20H18N6O

1-(3-Methoxyphenyl)-4-[(2E)-2-(4-methylbenzylidene)hydrazino]-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC20H18N6O
  • Average mass358.397 Da
  • Monoisotopic mass358.154205 Da
  • ChemSpider ID7879077

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(3-Methoxyphenyl)-4-[(2E)-2-(4-methylbenzyliden)hydrazino]-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-4-[(2E)-2-(4-methylbenzylidene)hydrazino]-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-4-[(2E)-2-(4-méthylbenzylidène)hydrazino]-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-(3-methoxyphenyl)-4-[(2E)-2-(4-methylbenzylidene)hydrazinyl]-1H-pyrazolo[3,4-d]pyrimidine
Benzaldehyde, 4-methyl-, 2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazone [ACD/Index Name]
GW829877X
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL303687/
N-[1-(3-Methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-[1-p-tolyl-meth-(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: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 988.21
ACD/KOC (pH 5.5): 4826.66
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 766.72
ACD/KOC (pH 7.4): 3744.87
Polar Surface Area: 77 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 279.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  23.22
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.424E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -15.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7635
   Biowin2 (Non-Linear Model)     :   0.6780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0446
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3585
 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):  8.44E-007 Pa (6.33E-009 mm Hg)
  Log Koa (Koawin est  ): 18.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  1.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.3888 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.233E+005
      Log Koc:  5.091 

 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 = 1.442 (BCF = 27.65)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.14E+014  hours   (1.308E+013 days)
    Half-Life from Model Lake : 3.425E+015  hours   (1.427E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       5.78e-009       1.04         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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