ChemSpider 2D Image | N~4~-(4-Methoxyphenyl)-N~6~,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C14H16N6O

N4-(4-Methoxyphenyl)-N6,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC14H16N6O
  • Average mass284.316 Da
  • Monoisotopic mass284.138550 Da
  • ChemSpider ID12263713

More details:






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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N4-(4-methoxyphenyl)-N6,1-dimethyl- [ACD/Index Name]
N4-(4-Methoxyphenyl)-N6,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N4-(4-Methoxyphenyl)-N6,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N4-(4-Méthoxyphényl)-N6,1-diméthyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
4-N-(4-methoxyphenyl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
896008-37-0 [RN]
N4-(4-methoxyphenyl)-N1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 518.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.4±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 79.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 21.75
ACD/KOC (pH 5.5): 289.11
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.43
ACD/KOC (pH 7.4): 391.25
Polar Surface Area: 77 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 210.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-007 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):  90.3
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3208.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.452E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2766
   Biowin2 (Non-Linear Model)     :   0.0695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2428  (months      )
   Biowin4 (Primary Survey Model) :   3.2979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2115
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2574
 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):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  18.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.0014 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.408 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377
      Log Koc:  2.576 

 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 = 1.305 (BCF = 20.21)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.479E+009  hours   (3.116E+008 days)
    Half-Life from Model Lake : 8.159E+010  hours   (3.4E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.6e-006        0.78         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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