ChemSpider 2D Image | 2-Amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-1,9-dihydro-6H-purin-6-one | C12H15N5O3

2-Amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC12H15N5O3
  • Average mass277.279 Da
  • Monoisotopic mass277.117493 Da
  • ChemSpider ID10733850

More details:

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

2-Amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylencyclopentyl]-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[4-hydroxy-3-(hydroxyméthyl)-2-méthylènecyclopentyl]-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]- [ACD/Index Name]
(1R,3S,4R)-Entecavir
(1S,3S,4R)-Entecavir
1367369-77-4 [RN]
1367369-78-5 [RN]
1367369-79-6 [RN]
1367369-80-9 [RN]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 661.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.8±34.3 °C
Index of Refraction: 1.837
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.37
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.48
Polar Surface Area: 126 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 84.2±7.0 dyne/cm
Molar Volume: 153.0±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-017  (Modified Grain method)
    Subcooled liquid VP: 1.31E-014 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):  1.797e+005
       log Kow used: -1.21 (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 :   1.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.111E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -19.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6992
   Biowin2 (Non-Linear Model)     :   0.3543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1789
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6056
 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):  1.75E-012 Pa (1.31E-014 mm Hg)
  Log Koa (Koawin est  ): 17.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+006 
       Octanol/air (Koa) model:  2.33E+005 
   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 = 141.3506 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.132E+017  hours   (2.555E+016 days)
    Half-Life from Model Lake : 6.689E+018  hours   (2.787E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.68e-006       1.68         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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