ChemSpider 2D Image | 1-(4-Methylbenzyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidine | C17H19N5

1-(4-Methylbenzyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC17H19N5
  • Average mass293.366 Da
  • Monoisotopic mass293.164032 Da
  • ChemSpider ID783199

More details:

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

1-(4-Methylbenzyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-(4-Methyl-benzyl)-4-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidine
1-[(4-methylphenyl)methyl]-4-(1-pyrrolidinyl)pyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidine, 1-[(4-methylphenyl)methyl]-4-(1-pyrrolidinyl)- [ACD/Index Name]
1-(4-methylbenzyl)-4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1-[(4-methylphenyl)methyl]-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine
1-[(4-methylphenyl)methyl]-4-pyrrolidinylpyrazolo[5,4-d]pyrimidine
612524-17-1 [RN]

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

A3391/0143859 [DBID]
BAS 08139469 [DBID]
MLS000099456 [DBID]
SMR000074055 [DBID]
ZINC00472420 [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: 497.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.7±27.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 87.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 92.53
    ACD/KOC (pH 5.5): 872.04
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.08
    ACD/KOC (pH 7.4): 933.75
    Polar Surface Area: 47 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 227.1±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.1E-007 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):  4.75
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1184.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4573
   Biowin2 (Non-Linear Model)     :   0.0572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2212  (months      )
   Biowin4 (Primary Survey Model) :   3.0679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1315
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6705
 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):  0.000121 Pa (9.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.7558 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.558E+004
      Log Koc:  4.193 

 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 = 2.411 (BCF = 257.9)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+008  hours   (9.123E+006 days)
    Half-Life from Model Lake : 2.389E+009  hours   (9.953E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       4.7e-005        1.15         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement