ChemSpider 2D Image | 2-Amino-8-(1-piperidinyl)-3,7-dihydro-6H-purin-6-one | C10H14N6O

2-Amino-8-(1-piperidinyl)-3,7-dihydro-6H-purin-6-one

  • Molecular FormulaC10H14N6O
  • Average mass234.258 Da
  • Monoisotopic mass234.122910 Da
  • ChemSpider ID671402

More details:

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

2-Amino-8-(1-piperidinyl)-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-(1-piperidinyl)-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-(1-pipéridinyl)-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,7-dihydro-8-(1-piperidinyl)- [ACD/Index Name]
2-Amino-8-(piperidin-1-yl)-1,9-dihydro-6H-purin-6-one
2-amino-8-(piperidin-1-yl)-7H-purin-6-ol
2-Amino-8-piperidin-1-yl-1,9-dihydro-purin-6-one
2-amino-8-piperidin-1-yl-3,7-dihydropurin-6-one
2-Amino-8-piperidin-1-yl-7H-purin-6-ol
326019-68-5 [RN]
More...

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

ZINC00245961 [DBID]
ZINC04643216 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 540.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.8±32.9 °C
    Index of Refraction: 1.871
    Molar Refractivity: 59.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.07
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 99 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 86.6±7.0 dyne/cm
    Molar Volume: 131.8±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  1.51e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -16.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1970
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1287
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1167
 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):  4.68E-008 Pa (3.51E-010 mm Hg)
  Log Koa (Koawin est  ): 17.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.1 
       Octanol/air (Koa) model:  2.99E+004 
   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 =  82.6072 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   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    :  581.4
      Log Koc:  2.765 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.084E+015  hours   (8.683E+013 days)
    Half-Life from Model Lake : 2.273E+016  hours   (9.473E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.49e-008       3.11         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 992 hr

    Click to predict properties on the Chemicalize site


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