Found 403 results

Search term: MF = 'C_{21}H_{19}N_{3}'
ChemSpider 2D Image | 4,6-Dimethyl-3-(4-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine | C21H19N3

4,6-Dimethyl-3-(4-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine

  • Molecular FormulaC21H19N3
  • Average mass313.396 Da
  • Monoisotopic mass313.157898 Da
  • ChemSpider ID740965

More details:

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

1H-Pyrazolo[3,4-b]pyridine, 4,6-dimethyl-3-(4-methylphenyl)-1-phenyl- [ACD/Index Name]
4,6-Dimethyl-3-(4-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin [German] [ACD/IUPAC Name]
4,6-Dimethyl-3-(4-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine [ACD/IUPAC Name]
4,6-Diméthyl-3-(4-méthylphényl)-1-phényl-1H-pyrazolo[3,4-b]pyridine [French] [ACD/IUPAC Name]
4,6-dimethyl-3-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine
496939-22-1 [RN]
AC1LI2WZ
AGN-PC-0JWYRO
AKOS001073553
MCULE-4794105915
More...

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

AO-081/15246973 [DBID]
ZINC00382140 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 438.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.7±23.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 98.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5093.40
    ACD/KOC (pH 5.5): 14800.18
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6209.48
    ACD/KOC (pH 7.4): 18043.25
    Polar Surface Area: 31 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 274.1±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-010  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  0.2616
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8904
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0137
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0154
 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):  9.71E-006 Pa (7.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2938 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.963E+005
      Log Koc:  5.843 

 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 = 3.441 (BCF = 2761)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.856E+009  hours   (2.44E+008 days)
    Half-Life from Model Lake : 6.388E+010  hours   (2.662E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       1.62e-005       1.88         1000       
   Water     6.11            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement