ChemSpider 2D Image | N~6~-(2,5-Dimethoxyphenyl)-N~4~-(2,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C22H24N6O2

N6-(2,5-Dimethoxyphenyl)-N4-(2,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC22H24N6O2
  • Average mass404.465 Da
  • Monoisotopic mass404.196075 Da
  • ChemSpider ID5501174

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N6-(2,5-dimethoxyphenyl)-N4-(2,4-dimethylphenyl)-1-methyl- [ACD/Index Name]
N6-(2,5-Dimethoxyphenyl)-N4-(2,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N6-(2,5-Dimethoxyphenyl)-N4-(2,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N6-(2,5-Diméthoxyphényl)-N4-(2,4-diméthylphényl)-1-méthyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
896002-14-5 [RN]
N*6*-(2,5-Dimethoxy-phenyl)-N*4*-(2,4-dimethyl-phenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-(2,5-dimethoxyphenyl)-N4-(2,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

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

ZINC04272731 [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: 629.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.6±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1297.78
ACD/KOC (pH 5.5): 5797.00
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1370.57
ACD/KOC (pH 7.4): 6122.15
Polar Surface Area: 86 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 315.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.96E-010 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):  0.1709
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -13.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4606
   Biowin2 (Non-Linear Model)     :   0.2895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7695  (months      )
   Biowin4 (Primary Survey Model) :   3.0646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2744
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0138
 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):  1.19E-007 Pa (8.96E-010 mm Hg)
  Log Koa (Koawin est  ): 17.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  2.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.0672 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.154 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.13E+004
      Log Koc:  4.328 

 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 = 3.110 (BCF = 1288)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.927E+011  hours   (2.053E+010 days)
    Half-Life from Model Lake : 5.375E+012  hours   (2.239E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       1.5e-005        0.638        1000       
   Water     6.35            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement