ChemSpider 2D Image | N-{3-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}-1-isopropyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide | C22H23ClN6O

N-{3-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}-1-isopropyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

  • Molecular FormulaC22H23ClN6O
  • Average mass422.911 Da
  • Monoisotopic mass422.162201 Da
  • ChemSpider ID12554167

More details:

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

1H-Pyrazolo[3,4-b]pyridine-4-carboxamide, N-[3-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl]-3,6-dimethyl-1-(1-methylethyl)- [ACD/Index Name]
N-{3-[(4-Chlor-1H-pyrazol-1-yl)methyl]phenyl}-1-isopropyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-4-carboxamid [German] [ACD/IUPAC Name]
N-{3-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}-1-isopropyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [ACD/IUPAC Name]
N-{3-[(4-Chloro-1H-pyrazol-1-yl)méthyl]phényl}-1-isopropyl-3,6-diméthyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [French] [ACD/IUPAC Name]
[3,6-dimethyl-1-(methylethyl)pyrazolo[5,4-b]pyridin-4-yl]-N-{3-[(4-chloropyrazolyl)methyl]phenyl}carboxamide
1-Isopropyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid [3-(4-chloro-pyrazol-1-ylmethyl)-phenyl]-amide
N-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}-3,6-dimethyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.7±30.1 °C
Index of Refraction: 1.674
Molar Refractivity: 118.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.14
ACD/KOC (pH 5.5): 1853.43
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.19
ACD/KOC (pH 7.4): 1853.81
Polar Surface Area: 78 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 316.0±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-014  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.3626
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -15.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6833
   Biowin2 (Non-Linear Model)     :   0.2374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8541  (months      )
   Biowin4 (Primary Survey Model) :   3.1406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3783
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8779
 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):  4.61E-009 Pa (3.46E-011 mm Hg)
  Log Koa (Koawin est  ): 20.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  650 
       Octanol/air (Koa) model:  3.78E+007 
   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 = 131.0722 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 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    :  2.121E+004
      Log Koc:  4.327 

 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 = 2.712 (BCF = 515)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+014  hours   (1.172E+013 days)
    Half-Life from Model Lake : 3.069E+015  hours   (1.279E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       8.99e-007       1.96         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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