ChemSpider 2D Image | N-[2-(1-cyclohexenyl)ethyl]-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine | C19H21N5

N-[2-(1-cyclohexenyl)ethyl]-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine

  • Molecular FormulaC19H21N5
  • Average mass319.404 Da
  • Monoisotopic mass319.179688 Da
  • ChemSpider ID574855

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-[2-(1-cyclohexen-1-yl)ethyl]-1-phenyl- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-[2-(1-cyclohexenyl)ethyl]-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
N-[2-(cyclohex-1-en-1-yl)ethyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-[2-(cyclohex-1-en-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
(2-Cyclohex-1-enyl-ethyl)-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
393820-21-8 [RN]
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

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

IFLab1_001788 [DBID]
MLS000077450 [DBID]
MLS000100847 [DBID]
SMR000017492 [DBID]
ZINC00426457 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.4±28.7 °C
    Index of Refraction: 1.681
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1951.20
    ACD/KOC (pH 5.5): 7828.39
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2000.53
    ACD/KOC (pH 7.4): 8026.33
    Polar Surface Area: 56 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 254.0±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.19E-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):  0.8259
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -13.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4898
   Biowin2 (Non-Linear Model)     :   0.1632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1543
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3932
 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):  1.23E-005 Pa (9.19E-008 mm Hg)
  Log Koa (Koawin est  ): 17.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  1.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.2439 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.065 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): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.036E+004
      Log Koc:  4.905 

 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 = 2.959 (BCF = 909.8)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.718E+011  hours   (2.382E+010 days)
    Half-Life from Model Lake : 6.238E+012  hours   (2.599E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       1.67e-007       0.362        1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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