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

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

  • Molecular FormulaC17H22N6O
  • Average mass326.396 Da
  • Monoisotopic mass326.185516 Da
  • ChemSpider ID12263728

More details:

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

1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine, N6,N6-diethyl-N4-(4-methoxyphenyl)-1-methyl-
N6,N6-diethyl-N4-(4-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N*6*,N*6*-Diethyl-N*4*-(4-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: 1.2±0.1 g/cm3
Boiling Point: 522.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.5±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 56.97
ACD/KOC (pH 5.5): 579.08
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.70
ACD/KOC (pH 7.4): 769.38
Polar Surface Area: 68 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 264.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  2.53
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.315E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2851
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0300  (months      )
   Biowin4 (Primary Survey Model) :   3.0576  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0820
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.4435 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.293 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1669
      Log Koc:  3.222 

 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 = 2.483 (BCF = 304.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+008  hours   (9.22E+006 days)
    Half-Life from Model Lake : 2.414E+009  hours   (1.006E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000131        0.743        1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.43            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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