ChemSpider 2D Image | 4-(Methoxymethyl)-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine | C9H12N4O

4-(Methoxymethyl)-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine

  • Molecular FormulaC9H12N4O
  • Average mass192.218 Da
  • Monoisotopic mass192.101105 Da
  • ChemSpider ID285311

More details:

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

1H-pyrazolo[3,4-b]pyridin-3-amine, 4-(methoxymethyl)-6-methyl-
2H-Pyrazolo[3,4-b]pyridin-3-amine, 4-(methoxymethyl)-6-methyl- [ACD/Index Name]
4-(Methoxymethyl)-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amin [German] [ACD/IUPAC Name]
4-(Methoxymethyl)-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-amine [ACD/IUPAC Name]
4-(Méthoxyméthyl)-6-méthyl-2H-pyrazolo[3,4-b]pyridin-3-amine [French] [ACD/IUPAC Name]
1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE,4-(METHOXYMETHYL)-6-METHYL-
4-(methoxymethyl)-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine
4-(methoxymethyl)-6-methylpyrazolo[5,4-b]pyridine-3-ylamine
4-Methoxymethyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine
59225-08-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2804/0118541 [DBID]
NSC278742 [DBID]
TimTec1_005922 [DBID]
ZINC00093024 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.55
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 45.10
Polar Surface Area: 77 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 146.1±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  1.011e+005
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -13.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1296
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0215
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2531
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6630 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.7
      Log Koc:  1.967 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+011  hours   (1.421E+010 days)
    Half-Life from Model Lake : 3.721E+012  hours   (1.55E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.56e-008       1.24         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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