ChemSpider 2D Image | 5-chloro-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine | C8H9ClN4

5-chloro-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

  • Molecular FormulaC8H9ClN4
  • Average mass196.637 Da
  • Monoisotopic mass196.051575 Da
  • ChemSpider ID527924

More details:

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

1H-pyrazolo[3,4-b]pyridin-3-amine, 5-chloro-4,6-dimethyl-
2H-Pyrazolo[3,4-b]pyridin-3-amine, 5-chloro-4,6-dimethyl- [ACD/Index Name]
350500-99-1 [RN]
5-Chlor-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-amin [German] [ACD/IUPAC Name]
5-chloro-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
5-Chloro-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-amine [ACD/IUPAC Name]
5-Chloro-4,6-diméthyl-2H-pyrazolo[3,4-b]pyridin-3-amine [French] [ACD/IUPAC Name]
5-Chloro-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine
5-chloro-4,6-dimethylpyrazolo[5,4-b]pyridine-3-ylamine
AC1LCVA9
More...

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

A1661/0070778 [DBID]
EU-0051677 [DBID]
ZINC00051668 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 37.26
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.68
ACD/KOC (pH 7.4): 134.14
Polar Surface Area: 68 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 73.8±3.0 dyne/cm
Molar Volume: 135.1±3.0 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.89E-005 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):  6001
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6683e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.514E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3471
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1533  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5875
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 12.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  806.8
      Log Koc:  2.907 

 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 = 0.093 (BCF = 1.24)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.473E+009  hours   (2.281E+008 days)
    Half-Life from Model Lake : 5.971E+010  hours   (2.488E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.03e-006       1.28         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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