ChemSpider 2D Image | N~6~-Cycloheptyl-N~4~-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C25H28N6O

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

  • Molecular FormulaC25H28N6O
  • Average mass428.529 Da
  • Monoisotopic mass428.232452 Da
  • ChemSpider ID18415080

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N6-cycloheptyl-N4-(3-methoxyphenyl)-1-phenyl- [ACD/Index Name]
N6-Cycloheptyl-N4-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N6-Cycloheptyl-N4-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N6-Cycloheptyl-N4-(3-méthoxyphényl)-1-phényl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
1005297-13-1 [RN]
N*6*-Cycloheptyl-N*4*-(3-methoxy-phenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-cycloheptyl-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: 605.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±34.3 °C
Index of Refraction: 1.680
Molar Refractivity: 125.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7513.90
ACD/KOC (pH 5.5): 20464.06
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7816.94
ACD/KOC (pH 7.4): 21289.39
Polar Surface Area: 77 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 332.1±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  0.004867
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.580E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -14.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3360
   Biowin2 (Non-Linear Model)     :   0.0550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9461  (months      )
   Biowin4 (Primary Survey Model) :   3.0947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4695
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0379
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 21.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  4.2E+008 
   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 = 436.6036 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.639 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    :  7.093E+004
      Log Koc:  4.851 

 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 = 4.368 (BCF = 2.334e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+013  hours   (9.283E+011 days)
    Half-Life from Model Lake : 2.431E+014  hours   (1.013E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       1.87e-006       0.588        1000       
   Water     1.52            1.44e+003    1000       
   Soil      44.6            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 5.9e+003 hr

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