ChemSpider 2D Image | N-Cyclopentyl-9-methyl-9H-purin-6-amine | C11H15N5

N-Cyclopentyl-9-methyl-9H-purin-6-amine

  • Molecular FormulaC11H15N5
  • Average mass217.270 Da
  • Monoisotopic mass217.132751 Da
  • ChemSpider ID4248

More details:

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

109292-91-3 [RN]
9H-Purin-6-amine, N-cyclopentyl-9-methyl- [ACD/Index Name]
N-Cyclopentyl-9-methyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
N-Cyclopentyl-9-methyl-9H-purin-6-amine [ACD/IUPAC Name]
N-Cyclopentyl-9-méthyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine,N-cyclopentyl-9-methyl-
Cyclopentyl-(9-methyl-9H-purin-6-yl)-amine
MFCD00153844
N(6)-Cyclopentyl-9-methyladenine
N6-Cyclopentyl-9-methyladenine
More...

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

EU-0100921 [DBID]
Lopac-N-154 [DBID]
N 0840 [DBID]
N-0840 [DBID]
NCGC00015717-01 [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: 426.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.0±29.6 °C
Index of Refraction: 1.738
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 23.99
ACD/KOC (pH 5.5): 333.00
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.37
ACD/KOC (pH 7.4): 352.12
Polar Surface Area: 56 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 152.9±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-007  (Modified Grain method)
    Subcooled liquid VP: 8.06E-006 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):  521.8
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.371e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -9.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4104
   Biowin2 (Non-Linear Model)     :   0.1209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0163
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1528
 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):  0.00107 Pa (8.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0916 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2227 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.1
      Log Koc:  2.042 

 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 = 0.953 (BCF = 8.981)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.918E+008  hours   (7.991E+006 days)
    Half-Life from Model Lake : 2.092E+009  hours   (8.717E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       4.62e-005       1.16         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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