ChemSpider 2D Image | N~6~-(2-Methoxybenzyl)-N~4~-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C26H24N6O2

N6-(2-Methoxybenzyl)-N4-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC26H24N6O2
  • Average mass452.508 Da
  • Monoisotopic mass452.196075 Da
  • ChemSpider ID18415079

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N4-(3-methoxyphenyl)-N6-[(2-methoxyphenyl)methyl]-1-phenyl- [ACD/Index Name]
N6-(2-Methoxybenzyl)-N4-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N6-(2-Methoxybenzyl)-N4-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N6-(2-Méthoxybenzyl)-N4-(3-méthoxyphényl)-1-phényl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
955338-16-6 [RN]
N*6*-(2-Methoxy-benzyl)-N*4*-(3-methoxy-phenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N-[4-(3-methoxyanilino)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxybenzyl)amine
N4-(3-methoxyphenyl)-N6-[(2-methoxyphenyl)methyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-(2-methoxybenzyl)-N4-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 640.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.2±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 131.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5503.56
ACD/KOC (pH 5.5): 16401.17
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5694.76
ACD/KOC (pH 7.4): 16970.97
Polar Surface Area: 86 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 353.7±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.52E-011 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):  0.04194
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -17.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4565
   Biowin2 (Non-Linear Model)     :   0.2818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8350  (months      )
   Biowin4 (Primary Survey Model) :   3.1372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4988
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6478
 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):  2.03E-009 Pa (1.52E-011 mm Hg)
  Log Koa (Koawin est  ): 22.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+003 
       Octanol/air (Koa) model:  1.14E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.3454 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.767 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.57E+005
      Log Koc:  5.410 

 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 = 3.389 (BCF = 2447)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+016  hours   (4.805E+014 days)
    Half-Life from Model Lake : 1.258E+017  hours   (5.242E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       4.16e-008       0.626        1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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