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ChemSpider 2D Image | N-(4-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C12H11N5

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

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID620578

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(4-methylphenyl)- [ACD/Index Name]
N-(4-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(1,7-Dihydro-pyrazolo[3,4-d]pyrimidin-4-ylidene)-p-tolyl-amine
369396-26-9 [RN]
N-[(4E)-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-ylidene]-4-methylaniline

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

EU-0007323 [DBID]
ZINC00103339 [DBID]
ZINC04813122 [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: 479.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±24.6 °C
Index of Refraction: 1.754
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.06
ACD/KOC (pH 5.5): 316.42
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.56
ACD/KOC (pH 7.4): 323.69
Polar Surface Area: 66 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 163.9±3.0 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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  588.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4612
   Biowin2 (Non-Linear Model)     :   0.1795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0249
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3861
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.7913 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.277 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.7
      Log Koc:  2.344 

 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 = 0.868 (BCF = 7.383)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+010  hours   (8.717E+008 days)
    Half-Life from Model Lake : 2.282E+011  hours   (9.51E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       5.91e-007       0.676        1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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