ChemSpider 2D Image | 6-Amino-4-(3-bromo-6-oxo-2,4-cyclohexadien-1-ylidene)-3-methyl-1-(4-methylphenyl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile | C21H16BrN5O

6-Amino-4-(3-bromo-6-oxo-2,4-cyclohexadien-1-ylidene)-3-methyl-1-(4-methylphenyl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile

  • Molecular FormulaC21H16BrN5O
  • Average mass434.289 Da
  • Monoisotopic mass433.053802 Da
  • ChemSpider ID5243537

More details:

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

1H-Pyrazolo[3,4-b]pyridine-5-carbonitrile, 6-amino-4-(3-bromo-6-oxo-2,4-cyclohexadien-1-ylidene)-2,4-dihydro-3-methyl-1-(4-methylphenyl)- [ACD/Index Name]
6-Amino-4-(3-brom-6-oxo-2,4-cyclohexadien-1-yliden)-3-methyl-1-(4-methylphenyl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(3-bromo-6-oxo-2,4-cyclohexadien-1-ylidene)-3-methyl-1-(4-methylphenyl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(3-bromo-6-oxo-2,4-cyclohexadién-1-ylidène)-3-méthyl-1-(4-méthylphényl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 456.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±31.5 °C
Index of Refraction: 1.730
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 31.16
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.10
ACD/KOC (pH 7.4): 297.63
Polar Surface Area: 95 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 278.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  5.471
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9923.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.123E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0169
   Biowin2 (Non-Linear Model)     :   0.1514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1131  (months      )
   Biowin4 (Primary Survey Model) :   3.1439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5401
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0731
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 16.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7132 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.842151 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.795 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.101E+004
      Log Koc:  4.322 

 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 = 1.346 (BCF = 22.17)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.972E+012  hours   (2.905E+011 days)
    Half-Life from Model Lake : 7.606E+013  hours   (3.169E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.47e-005       1            1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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