ChemSpider 2D Image | N-(2-Furylmethyl)-2-[1-(4-methylphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide | C19H17N5O3

N-(2-Furylmethyl)-2-[1-(4-methylphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide

  • Molecular FormulaC19H17N5O3
  • Average mass363.370 Da
  • Monoisotopic mass363.133148 Da
  • ChemSpider ID561831

More details:

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

5H-Pyrazolo[3,4-d]pyrimidine-5-acetamide, N-(2-furanylmethyl)-1,4-dihydro-1-(4-methylphenyl)-4-oxo- [ACD/Index Name]
N-(2-Furylmethyl)-2-[1-(4-methylphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-[1-(4-methylphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-[1-(4-méthylphényl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acétamide [French] [ACD/IUPAC Name]
841212-09-7 [RN]
n-(furan-2-ylmethyl)-2-(4-oxo-1-(p-tolyl)-1,4-dihydro-5h-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide
N-(furan-2-ylmethyl)-2-(4-oxo-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
N-(furan-2-ylmethyl)-2-[1-(4-methylphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide
N-[(furan-2-yl)methyl]-2-[1-(4-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
N-Furan-2-ylmethyl-2-(4-oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide

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

BAS 07186310 [DBID]
MLS000074848 [DBID]
SMR000014260 [DBID]
ZINC00807137 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.694
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 4.49
    ACD/KOC (pH 5.5): 101.99
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.49
    ACD/KOC (pH 7.4): 101.99
    Polar Surface Area: 93 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 58.4±7.0 dyne/cm
    Molar Volume: 260.2±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.47E-011 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):  1173
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -16.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0495
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2129  (months      )
   Biowin4 (Primary Survey Model) :   3.6658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3768
 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):  8.63E-009 Pa (6.47E-011 mm Hg)
  Log Koa (Koawin est  ): 16.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  348 
       Octanol/air (Koa) model:  1.81E+004 
   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 = 156.7260 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.769E+004
      Log Koc:  4.248 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.968E+014  hours   (2.487E+013 days)
    Half-Life from Model Lake : 6.511E+015  hours   (2.713E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.04e-007       1.64         1000       
   Water     45.7            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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