ChemSpider 2D Image | 1-[(cyclopentylcarbamoyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid | C16H20N4O3

1-[(cyclopentylcarbamoyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid

  • Molecular FormulaC16H20N4O3
  • Average mass316.355 Da
  • Monoisotopic mass316.153534 Da
  • ChemSpider ID21266333

More details:

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

1-(2-(Cyclopentylamino)-2-oxoethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
1-[(cyclopentylcarbamoyl)methyl]-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
1-[(cyclopentylcarbamoyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
1-[2-(Cyclopentylamino)-2-oxoethyl]-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-4-carbonsäure [German] [ACD/IUPAC Name]
1-[2-(Cyclopentylamino)-2-oxoethyl]-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid [ACD/IUPAC Name]
1011397-91-3 [RN]
1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 1-[2-(cyclopentylamino)-2-oxoethyl]-3,6-dimethyl- [ACD/Index Name]
Acide 1-[2-(cyclopentylamino)-2-oxoéthyl]-3,6-diméthyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylique [French] [ACD/IUPAC Name]
1-[(N-cyclopentylcarbamoyl)methyl]-3,6-dimethylpyrazolo[5,4-b]pyridine-4-carbo xylic acid
1-[(N-cyclopentylcarbamoyl)methyl]-3,6-dimethylpyrazolo[5,4-b]pyridine-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 304.2±30.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 219.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  59.1
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1439.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -17.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0933
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.2149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7198
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 19.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  2.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9275 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 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    :  125.2
      Log Koc:  2.098 

 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: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.216E+015  hours   (3.84E+014 days)
    Half-Life from Model Lake : 1.005E+017  hours   (4.189E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       6.91e-010       4.67         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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