ChemSpider 2D Image | 8-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane | C18H19N5O2

8-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID756654

More details:






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

1,4-Dioxa-8-azaspiro[4.5]decane, 8-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)- [ACD/Index Name]
8-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-dioxa-8-azaspiro[4.5]decan [German] [ACD/IUPAC Name]
8-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane [ACD/IUPAC Name]
8-(1-Phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-dioxa-8-azaspiro[4.5]décane [French] [ACD/IUPAC Name]
393820-30-9 [RN]
4-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
8-(1-phenylpyrazolo[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

MLS000535200 [DBID]
SMR000142636 [DBID]
ZINC00426461 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 492.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.5±28.7 °C
Index of Refraction: 1.728
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 22.63
ACD/KOC (pH 5.5): 309.52
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.67
ACD/KOC (pH 7.4): 364.83
Polar Surface Area: 65 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 233.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-010  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  22.43
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -15.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3689
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9913  (months      )
   Biowin4 (Primary Survey Model) :   2.9049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1300
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2574
 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):  8.59E-006 Pa (6.44E-008 mm Hg)
  Log Koa (Koawin est  ): 18.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  1.52E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.7671 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303
      Log Koc:  2.481 

 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 = 1.569 (BCF = 37.11)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.055E+014  hours   (1.273E+013 days)
    Half-Life from Model Lake : 3.333E+015  hours   (1.389E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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-010       1.06         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement