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ChemSpider 2D Image | 1-(2-Chlorophenyl)-3-(4-chlorophenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine | C20H15Cl2N3

1-(2-Chlorophenyl)-3-(4-chlorophenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine

  • Molecular FormulaC20H15Cl2N3
  • Average mass368.259 Da
  • Monoisotopic mass367.064301 Da
  • ChemSpider ID4465226

More details:






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

1-(2-Chlorophenyl)-3-(4-chlorophenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine [ACD/IUPAC Name]
1-(2-Chlorophényl)-3-(4-chlorophényl)-4,6-diméthyl-1H-pyrazolo[3,4-b]pyridine [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)-3-(4-chlorphenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridine, 1-(2-chlorophenyl)-3-(4-chlorophenyl)-4,6-dimethyl- [ACD/Index Name]
1-(2-chlorophenyl)-3-(4-chlorophenyl)-4,6-dimethylpyrazolo[5,4-b]pyridine
3-(4-Chloro-phenyl)-1-(2-chloro-phenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridine

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

A4066/0173295 [DBID]
ZINC04776765 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.6±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 103.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23149.19
ACD/KOC (pH 5.5): 46095.86
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23533.55
ACD/KOC (pH 7.4): 46861.21
Polar Surface Area: 31 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 277.5±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.0285
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -11.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3167
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8224  (months      )
   Biowin4 (Primary Survey Model) :   2.8487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2142
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5709
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 17.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  8.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5961 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.151E+006
      Log Koc:  6.061 

 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 = 4.012 (BCF = 1.029e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+010  hours   (5.32E+008 days)
    Half-Life from Model Lake : 1.393E+011  hours   (5.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       1.74e-005       1.97         1000       
   Water     2.13            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.41e+003 hr




                    

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