ChemSpider 2D Image | 2-Amino-9-[(1S,2S,3R)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one | C11H15N5O3

2-Amino-9-[(1S,2S,3R)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID18714460

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Amino-9-[(1S,2S,3R)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[(1S,2S,3R)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[(1S,2S,3R)-2,3-bis(hydroxyméthyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-9-[(1S,2S,3R)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro- [ACD/Index Name]
127759-89-1 [RN]
138921-14-9 [RN]
CID 14497748
cyclobutg
LOBUCAVIR

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

A 69992 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.882
Molar Refractivity: 63.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.53
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.50
Polar Surface Area: 126 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 96.9±7.0 dyne/cm
Molar Volume: 137.8±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-018  (Modified Grain method)
    Subcooled liquid VP: 4.18E-015 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):  5672
       log Kow used: -0.91 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.843E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -19.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1489
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.1961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4886
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.57E-013 Pa (4.18E-015 mm Hg)
  Log Koa (Koawin est  ): 18.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+006 
       Octanol/air (Koa) model:  5.43E+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 =  74.0609 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 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    :  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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.012E+017  hours   (2.922E+016 days)
    Half-Life from Model Lake : 7.649E+018  hours   (3.187E+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       1.3e-005        3.47         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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