ChemSpider 2D Image | 5-Methyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one | C12H10N4O

5-Methyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC12H10N4O
  • Average mass226.234 Da
  • Monoisotopic mass226.085464 Da
  • ChemSpider ID616210

More details:






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

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-5-methyl-1-phenyl- [ACD/Index Name]
5-Methyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
5-Methyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
5-Méthyl-1-phényl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
5-Methyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
5-methyl-1-phenyl-5-hydropyrazolo[5,4-d]pyrimidin-4-one
5-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
64143-21-1 [RN]

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

A2826/0119380 [DBID]
BAS 02913151 [DBID]
Maybridge2_000577 [DBID]
SDCCGMLS-0065078.P001 [DBID]
ZINC00093340 [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: 415.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.3±26.5 °C
Index of Refraction: 1.701
Molar Refractivity: 64.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 69.25
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 69.25
Polar Surface Area: 50 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 167.7±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  8792
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.128E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9781
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2279
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1263
 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):  0.000743 Pa (5.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5447 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.3
      Log Koc:  2.608 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.403E+011  hours   (1.835E+010 days)
    Half-Life from Model Lake : 4.803E+012  hours   (2.001E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.2e-008        5.89         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement