ChemSpider 2D Image | N~6~-Butyl-N~4~-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C17H22N6O

N6-Butyl-N4-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC17H22N6O
  • Average mass326.396 Da
  • Monoisotopic mass326.185516 Da
  • ChemSpider ID12263434

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N6-butyl-N4-(3-methoxyphenyl)-1-methyl- [ACD/Index Name]
N6-Butyl-N4-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N6-Butyl-N4-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N6-Butyl-N4-(3-méthoxyphényl)-1-méthyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
6-N-butyl-4-N-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
N*6*-Butyl-N*4*-(3-methoxy-phenyl)-1-methyl-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: 533.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.3±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 93.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 140.51
ACD/KOC (pH 5.5): 1157.89
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.74
ACD/KOC (pH 7.4): 1308.13
Polar Surface Area: 77 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 258.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  2.825
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3650
   Biowin2 (Non-Linear Model)     :   0.2062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1885
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4972
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 414.3788 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.585 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2366
      Log Koc:  3.374 

 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 = 2.440 (BCF = 275.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.423E+009  hours   (1.426E+008 days)
    Half-Life from Model Lake : 3.734E+010  hours   (1.556E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       2.28e-005       0.619        1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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