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Search term: MF = 'C_{16}H_{14}N_{4}O_{4}'
ChemSpider 2D Image | methyl 1,3-dimethyl-6-(3-nitrophenyl)pyrazolo[3,4-b]pyridine-4-carboxylate | C16H14N4O4

methyl 1,3-dimethyl-6-(3-nitrophenyl)pyrazolo[3,4-b]pyridine-4-carboxylate

  • Molecular FormulaC16H14N4O4
  • Average mass326.307 Da
  • Monoisotopic mass326.101501 Da
  • ChemSpider ID12544398

More details:

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

1,3-Diméthyl-6-(3-nitrophényl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 1,3-dimethyl-6-(3-nitrophenyl)-, methyl ester [ACD/Index Name]
834897-24-4 [RN]
Methyl 1,3-dimethyl-6-(3-nitrophenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate [ACD/IUPAC Name]
methyl 1,3-dimethyl-6-(3-nitrophenyl)pyrazolo[3,4-b]pyridine-4-carboxylate
Methyl-1,3-dimethyl-6-(3-nitrophenyl)-1H-pyrazolo[3,4-b]pyridin-4-carboxylat [German] [ACD/IUPAC Name]
AGN-PC-019YYN
AKOS003753283
MCULE-5508883628
methyl 1,3-dimethyl-6-(3-nitrophenyl)pyrazolo[5,4-b]pyridine-4-carboxylate
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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: 535.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.8±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.81
    ACD/KOC (pH 5.5): 998.72
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.81
    ACD/KOC (pH 7.4): 998.73
    Polar Surface Area: 103 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 231.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-010  (Modified Grain method)
    Subcooled liquid VP: 6.39E-008 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):  16.65
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  672.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5160
   Biowin2 (Non-Linear Model)     :   0.6279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0191
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2142
 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):  8.52E-006 Pa (6.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1956 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6151
      Log Koc:  3.789 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.394 (BCF = 24.78)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.874E+010  hours   (2.031E+009 days)
    Half-Life from Model Lake : 5.317E+011  hours   (2.215E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.42e-006       15.8         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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