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ChemSpider 2D Image | 1,6,8-Trimethyl-1,6-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-one | C10H11N5O

1,6,8-Trimethyl-1,6-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-one

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID2059535

More details:

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

1,6,8-Trimethyl-1,6-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
1,6,8-Trimethyl-1,6-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-one [ACD/IUPAC Name]
1,6,8-Triméthyl-1,6-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
Dipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-one, 1,6-dihydro-1,6,8-trimethyl- [ACD/Index Name]
MFCD00219771 [MDL number]
[81153-35-7] [RN]
1,6,8-TRIMETHYL-1,2,3,6-TETRAHYDRODIPYRAZOLO[3,4-B:3,4-D]PYRIDIN-3-ONE
1,6,8-Trimethyl-1,2,3,6-tetrahydrodipyrazolo3,4-b 3,4-dpyridin -3-one
1,6,8-Trimethyl-1,2,3,6-tetrahydrodipyrazolo3,4-b:3,4-dpyridin-3-one
1,6,8-Trimethyl-1,2-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(6H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004826 [DBID]
ZINC00161536 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.785
    Molar Refractivity: 58.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): -1.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.89
    Polar Surface Area: 63 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 138.5±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  916
       log Kow used: 0.33 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -13.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6988
   Biowin2 (Non-Linear Model)     :   0.6227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2566
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2097
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 13.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8974 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.1
      Log Koc:  2.371 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.814E+011  hours   (3.673E+010 days)
    Half-Life from Model Lake : 9.616E+012  hours   (4.007E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.22e-008       3.21         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 992 hr

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