ChemSpider 2D Image | Cyclopenta[d]pyrazolo[3,4-b]pyridin-1-amine, 3,6,7,8-tetrahydro-5-phenyl- | C15H14N4

Cyclopenta[d]pyrazolo[3,4-b]pyridin-1-amine, 3,6,7,8-tetrahydro-5-phenyl-

  • Molecular FormulaC15H14N4
  • Average mass250.298 Da
  • Monoisotopic mass250.121841 Da
  • ChemSpider ID823783

More details:

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

Cyclopenta[d]pyrazolo[3,4-b]pyridin-1-amine, 3,6,7,8-tetrahydro-5-phenyl-
488843-85-2 [RN]
5-phenyl-2,6,7,8-tetrahydrocyclopenta[d]pyrazolo[3,4-b]pyridin-1-amine
5-Phenyl-3,6,7,8-tetrahydro-2,3,4-triaza-as-indacen-1-ylamine
5-phenyl-3,6,7,8-tetrahydrocyclopenta[d]pyrazolo[3,4-b]pyridin-1-amine
5-Phenyl-4,6,7,8-tetrahydro-2,3,4-triaza-as-indacen-1-ylamine
5-phenyl-4,6,7,8-tetrahydrocyclopenta[d]pyrazolo[3,4-b]pyridin-1-amine
5-phenyl-6,7,8-trihydrocyclopenta[1,2-d]pyrazolo[5,4-b]pyridinylamine

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

A3912/0166416 [DBID]
ZINC00546886 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.755
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 2.29
    ACD/KOC (pH 5.5): 27.29
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 35.07
    ACD/KOC (pH 7.4): 417.78
    Polar Surface Area: 68 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 75.0±3.0 dyne/cm
    Molar Volume: 185.0±3.0 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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  163.3
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2815.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.6226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2408
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0643
 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):  1.06E-005 Pa (7.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7622 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.231E+004
      Log Koc:  4.626 

 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 = 1.247 (BCF = 17.66)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+011  hours   (4.227E+009 days)
    Half-Life from Model Lake : 1.107E+012  hours   (4.612E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.21e-006       1.25         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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