ChemSpider 2D Image | 1-(3-Methylphenyl)-N-(2-thienylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C17H15N5S

1-(3-Methylphenyl)-N-(2-thienylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC17H15N5S
  • Average mass321.400 Da
  • Monoisotopic mass321.104828 Da
  • ChemSpider ID779854

More details:

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

1-(3-Methylphenyl)-N-(2-thienylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-N-(2-thienylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-(3-Méthylphényl)-N-(2-thiénylméthyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(3-methylphenyl)-N-(2-thienylmethyl)- [ACD/Index Name]
[1-(m-tolyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(2-thenyl)amine
1-(3-methylphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-(3-methylphenyl)-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
1-(3-methylphenyl)-N-[(thiophen-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
393820-88-7 [RN]

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

MLS000062383 [DBID]
SMR000073055 [DBID]
ZINC00467845 [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: 478.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±28.7 °C
    Index of Refraction: 1.735
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 351.32
    ACD/KOC (pH 5.5): 2300.51
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 356.98
    ACD/KOC (pH 7.4): 2337.56
    Polar Surface Area: 84 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 235.5±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  12.39
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  411.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.877E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -14.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4155
   Biowin2 (Non-Linear Model)     :   0.0529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3420
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6797
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 18.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  5.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.3458 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.826E+004
      Log Koc:  4.583 

 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 = 1.888 (BCF = 77.22)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+013  hours   (1.638E+012 days)
    Half-Life from Model Lake : 4.289E+014  hours   (1.787E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       5.24e-009       1.06         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.617           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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