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Search term: 175201-98-6 (Found by approved synonym)
ChemSpider 2D Image | 4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXAMIDE | C9H9ClN4O

4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXAMIDE

  • Molecular FormulaC9H9ClN4O
  • Average mass224.647 Da
  • Monoisotopic mass224.046494 Da
  • ChemSpider ID2017419

More details:

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

175201-98-6 [RN]
1H-Pyrazolo[3,4-b]pyridine-5-carboxamide, 4-chloro-1,3-dimethyl- [ACD/Index Name]
4-Chlor-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-carboxamid [German] [ACD/IUPAC Name]
4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXAMIDE [ACD/IUPAC Name]
4-Chloro-1,3-diméthyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide [French] [ACD/IUPAC Name]
[175201-98-6] [RN]
4-CHLORO-1,3-DIMETHYLPYRAZOLO[3,4-B]PYRIDINE-5-CARBOXAMIDE
4-chloro-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide

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

MFCD00067963 [DBID]
ZINC00161008 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 412.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.2±28.7 °C
    Index of Refraction: 1.716
    Molar Refractivity: 56.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.73
    ACD/KOC (pH 5.5): 71.37
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.73
    ACD/KOC (pH 7.4): 71.39
    Polar Surface Area: 74 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 142.3±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.17E-006 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):  1732
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8393e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -12.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7230
   Biowin2 (Non-Linear Model)     :   0.7449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2267
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6808
 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):  0.000556 Pa (4.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0054 
       Octanol/air (Koa) model:  1.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3638 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.2
      Log Koc:  2.191 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.596E+011  hours   (1.082E+010 days)
    Half-Life from Model Lake : 2.832E+012  hours   (1.18E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.88e-008       12.6         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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