ChemSpider 2D Image | N-Cyclohexyl-1-(3,4-dimethylphenyl)-N-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C21H27N5

N-Cyclohexyl-1-(3,4-dimethylphenyl)-N-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID21075442

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-cyclohexyl-1-(3,4-dimethylphenyl)-N-ethyl- [ACD/Index Name]
N-Cyclohexyl-1-(3,4-dimethylphenyl)-N-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Cyclohexyl-1-(3,4-dimethylphenyl)-N-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Cyclohexyl-1-(3,4-diméthylphényl)-N-éthyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
890887-74-8 [RN]
Cyclohexyl-[1-(3,4-dimethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-ethyl-amine
N-cyclohexyl-1-(3,4-dimethylphenyl)-N-ethylpyrazolo[3,4-d]pyrimidin-4-amine
N-cyclohexyl-N-[1-(3,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-ethylamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.0±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2991.25
ACD/KOC (pH 5.5): 10536.25
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3161.56
ACD/KOC (pH 7.4): 11136.13
Polar Surface Area: 47 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 289.6±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-010  (Modified Grain method)
    Subcooled liquid VP: 5.49E-008 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):  0.04802
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -11.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4852
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0224  (months      )
   Biowin4 (Primary Survey Model) :   2.9185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1275
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0737
 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):  7.32E-006 Pa (5.49E-008 mm Hg)
  Log Koa (Koawin est  ): 17.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.41 
       Octanol/air (Koa) model:  1.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.3267 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.108E+004
      Log Koc:  4.492 

 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 = 3.911 (BCF = 8143)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.297E+010  hours   (1.374E+009 days)
    Half-Life from Model Lake : 3.596E+011  hours   (1.499E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       2e-006          1.01         1000       
   Water     2.42            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

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