ChemSpider 2D Image | N~6~-[2-(1-Cyclohexen-1-yl)ethyl]-N~4~-(3-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C26H28N6

N6-[2-(1-Cyclohexen-1-yl)ethyl]-N4-(3-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC26H28N6
  • Average mass424.541 Da
  • Monoisotopic mass424.237549 Da
  • ChemSpider ID21081018

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N6-[2-(1-cyclohexen-1-yl)ethyl]-N4-(3-methylphenyl)-1-phenyl- [ACD/Index Name]
N6-[2-(1-Cyclohexen-1-yl)ethyl]-N4-(3-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N6-[2-(1-Cyclohexen-1-yl)ethyl]-N4-(3-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N6-[2-(1-Cyclohexén-1-yl)éthyl]-N4-(3-méthylphényl)-1-phényl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
N6-[2-(cyclohex-1-en-1-yl)ethyl]-N4-(3-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
946265-53-8 [RN]
N*6*-(2-Cyclohex-1-enyl-ethyl)-1-phenyl-N*4*-m-tolyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-(2-cyclohex-1-en-1-ylethyl)-N4-(3-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-(2-(cyclohex-1-en-1-yl)ethyl)-1-phenyl-N4-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-[2-(cyclohex-1-en-1-yl)ethyl]-N4-(3-methylphenyl)-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: 1.2±0.1 g/cm3
Boiling Point: 600.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.2±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 128.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 10932.00
ACD/KOC (pH 5.5): 26625.50
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11579.21
ACD/KOC (pH 7.4): 28201.80
Polar Surface Area: 68 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 341.7±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-013  (Modified Grain method)
    Subcooled liquid VP: 9.04E-011 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):  0.0009277
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2607
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9382  (months      )
   Biowin4 (Primary Survey Model) :   2.9548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5587
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3290
 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):  1.21E-008 Pa (9.04E-011 mm Hg)
  Log Koa (Koawin est  ): 20.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  249 
       Octanol/air (Koa) model:  1.21E+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 = 503.9926 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.280 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.484E+006
      Log Koc:  6.172 

 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 = 4.188 (BCF = 1.541e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.617E+011  hours   (3.59E+010 days)
    Half-Life from Model Lake :   9.4E+012  hours   (3.917E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       5.23e-005       0.284        1000       
   Water     1.2             1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

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