ChemSpider 2D Image | 6-Amino-5-(2-hydroxybenzoyl)-3-methyl-1-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-1-ium | C21H19N4O2

6-Amino-5-(2-hydroxybenzoyl)-3-methyl-1-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-1-ium

  • Molecular FormulaC21H19N4O2
  • Average mass359.401 Da
  • Monoisotopic mass359.150238 Da
  • ChemSpider ID1587403

  • Charge - Charge

More details:

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

2H-Pyrazolo[3,4-b]pyridinium, 6-amino-5-(2-hydroxybenzoyl)-3-methyl-1-(4-methylphenyl)- [ACD/Index Name]
6-Amino-5-(2-hydroxybenzoyl)-3-methyl-1-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-1-ium [ACD/IUPAC Name]
6-Amino-5-(2-hydroxybenzoyl)-3-methyl-1-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-1-ium [German] [ACD/IUPAC Name]
6-Amino-5-(2-hydroxybenzoyl)-3-méthyl-1-(4-méthylphényl)-2H-pyrazolo[3,4-b]pyridin-1-ium [French] [ACD/IUPAC Name]

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

ZINC02654173 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 96 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-013  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  1.008
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.161 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.281E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -17.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5751
   Biowin2 (Non-Linear Model)     :   0.0849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1564  (months      )
   Biowin4 (Primary Survey Model) :   3.1027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1729
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3553
 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):  5.71E-009 Pa (4.28E-011 mm Hg)
  Log Koa (Koawin est  ): 22.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  526 
       Octanol/air (Koa) model:  1.98E+010 
   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 = 234.9453 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.985E+005
      Log Koc:  5.298 

 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 = 2.353 (BCF = 225.4)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+016  hours   (1.327E+015 days)
    Half-Life from Model Lake : 3.475E+017  hours   (1.448E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       4.51e-009       1.09         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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