ChemSpider 2D Image | 1,2,3,7,8,9-hexahydrocyclopenta[3,4]pyrazolo[1,5-a]cyclopenta[d]pyrimidin-6-amine | C12H14N4

1,2,3,7,8,9-hexahydrocyclopenta[3,4]pyrazolo[1,5-a]cyclopenta[d]pyrimidin-6-amine

  • Molecular FormulaC12H14N4
  • Average mass214.266 Da
  • Monoisotopic mass214.121841 Da
  • ChemSpider ID2414775

More details:

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

1,2,3,7,8,9-hexahydrocyclopenta[3,4]pyrazolo[1,5-a]cyclopenta[d]pyrimidin-6-amine
1,2,3,7,8,9-Hexahydrocyclopenta[d]cyclopenta[3,4]pyrazolo[1,5-a]pyrimidin-6-amin [German] [ACD/IUPAC Name]
1,2,3,7,8,9-Hexahydrocyclopenta[d]cyclopenta[3,4]pyrazolo[1,5-a]pyrimidin-6-amine [ACD/IUPAC Name]
1,2,3,7,8,9-Hexahydrocyclopenta[d]cyclopenta[3,4]pyrazolo[1,5-a]pyrimidin-6-amine [French] [ACD/IUPAC Name]
878417-21-1 [RN]
Cyclopenta[d]cyclopenta[3,4]pyrazolo[1,5-a]pyrimidin-6-amine, 1,2,3,7,8,9-hexahydro- [ACD/Index Name]
1,2,3,5,6,7-Hexahydro-4,8a,9-triaza-cyclopenta[a]-s-indacen-8-ylamine
1,2,3,5,7,8,9-heptahydrocyclopenta[1,2-c]cyclopenta[1',2'-4,5]pyrimidino[1,2-d ]pyrazole-6-ylamine
1,2,3,5,7,8,9-heptahydrocyclopenta[1,2-c]cyclopenta[1',2'-4,5]pyrimidino[1,2-d]pyrazole-6-ylamine
1,8,15-triazatetracyclo[7.6.0.0?,?.0??,??]pentadeca-2,7,9,14-tetraen-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03882737 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.894
    Molar Refractivity: 59.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 8.53
    ACD/KOC (pH 5.5): 115.10
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.31
    ACD/KOC (pH 7.4): 368.28
    Polar Surface Area: 56 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 75.4±7.0 dyne/cm
    Molar Volume: 128.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.38E-005 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):  161
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.854E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6305
   Biowin2 (Non-Linear Model)     :   0.5908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2663
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1689
 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):  0.00451 Pa (3.38E-005 mm Hg)
  Log Koa (Koawin est  ): 12.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7497 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  731
      Log Koc:  2.864 

 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 = 1.428 (BCF = 26.8)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+008  hours   (2.164E+007 days)
    Half-Life from Model Lake : 5.666E+009  hours   (2.361E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       1.34e-005       1.25         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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