ChemSpider 2D Image | N-(2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl]acetamide | C23H23N5O4

N-(2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl]acetamide

  • Molecular FormulaC23H23N5O4
  • Average mass433.460 Da
  • Monoisotopic mass433.175018 Da
  • ChemSpider ID2486689

More details:

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

5H-Pyrazolo[3,4-d]pyrimidine-5-acetamide, N-(2,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-1,4-dihydro-4-oxo- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-2-[1-(3,4-diméthylphényl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acétamide [French] [ACD/IUPAC Name]
N-(2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl]acetamide
852451-47-9 [RN]
N-(2,4-dimethoxyphenyl)-2-(1-(3,4-dimethylphenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
N-(2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
N-(2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide

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

MLS000093787 [DBID]
SMR000029400 [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: 1.646
    Molar Refractivity: 119.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 74.04
    ACD/KOC (pH 5.5): 758.01
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 74.09
    ACD/KOC (pH 7.4): 758.55
    Polar Surface Area: 98 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 328.3±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.08E-012 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):  79.04
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.443E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -18.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3346
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8669  (months      )
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2694
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4489
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 19.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  1.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.3056 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3364
      Log Koc:  3.527 

 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 = 0.544 (BCF = 3.498)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.394E+016  hours   (2.247E+015 days)
    Half-Life from Model Lake : 5.884E+017  hours   (2.452E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.47e-007       1.43         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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