ChemSpider 2D Image | 4-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidine | C19H21N5O2

4-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC19H21N5O2
  • Average mass351.402 Da
  • Monoisotopic mass351.169525 Da
  • ChemSpider ID919740

More details:

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

1,4-Dioxa-8-azaspiro[4.5]decane, 8-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]- [ACD/Index Name]
4-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidine
8-[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decan [German] [ACD/IUPAC Name]
8-[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane [ACD/IUPAC Name]
8-[1-(3-Méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]décane [French] [ACD/IUPAC Name]
8-[1-(3-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]-1,4-dioxa-8-azaspiro[4.5]decane
8-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
393821-17-5 [RN]
8-(1-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane

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

BAS 05228645 [DBID]
MLS000100855 [DBID]
SMR000015652 [DBID]
ZINC00792113 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.0±30.1 °C
    Index of Refraction: 1.713
    Molar Refractivity: 97.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 41.64
    ACD/KOC (pH 5.5): 476.39
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.00
    ACD/KOC (pH 7.4): 572.02
    Polar Surface Area: 65 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 249.0±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-010  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  6.296
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6014.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -15.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4490
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8635  (months      )
   Biowin4 (Primary Survey Model) :   2.8113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1385
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7519
 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):  4.39E-006 Pa (3.29E-008 mm Hg)
  Log Koa (Koawin est  ): 19.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  4.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.3588 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490.7
      Log Koc:  2.691 

 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 = 1.991 (BCF = 97.93)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.821E+014  hours   (1.176E+013 days)
    Half-Life from Model Lake : 3.078E+015  hours   (1.282E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       7.23e-010       1.04         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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