ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C19H17N5

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

  • Molecular FormulaC19H17N5
  • Average mass315.372 Da
  • Monoisotopic mass315.148407 Da
  • ChemSpider ID817884

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(2,4-dimethylphenyl)-1-phenyl- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(2,4-Dimethyl-phenyl)-(1-phenyl-1,7-dihydro-pyrazolo[3,4-d]pyrimidin-4-ylidene)-amine
(2,4-Dimethyl-phenyl)-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
2,4-dimethyl-N-[(4Z)-1-phenyl-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-ylidene]aniline
361984-98-7 [RN]
N-(2,4-dimethylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

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

ZINC00535110 [DBID]
ZINC01239266 [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: 468.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.1±28.7 °C
    Index of Refraction: 1.684
    Molar Refractivity: 95.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 291.45
    ACD/KOC (pH 5.5): 2015.15
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 294.80
    ACD/KOC (pH 7.4): 2038.33
    Polar Surface Area: 56 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 252.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-010  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  3.156
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -14.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6011
   Biowin2 (Non-Linear Model)     :   0.3957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.1522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2187
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9214
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 18.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  4.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.2720 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.240 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.407E+004
      Log Koc:  4.148 

 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 = 2.455 (BCF = 285.4)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.152E+012  hours   (2.563E+011 days)
    Half-Life from Model Lake : 6.712E+013  hours   (2.797E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.48e-008       0.641        1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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