ChemSpider 2D Image | 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one | C12H13N5O4

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one

  • Molecular FormulaC12H13N5O4
  • Average mass291.263 Da
  • Monoisotopic mass291.096741 Da
  • ChemSpider ID9315957

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one [ACD/IUPAC Name]
1-(2-Desoxy-β-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-on [German] [ACD/IUPAC Name]
1-(2-Désoxy-β-D-érythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one [French] [ACD/IUPAC Name]
1H-Imidazo[2,1-b]purin-4(5H)-one, 1-(2-deoxy-β-D-erythro-pentofuranosyl)- [ACD/Index Name]
4H-Imidazo(2,1-b)purin-4-one, 1-(2-deoxy-β-D-erythro-pentofuranosyl)-1,5-dihydro-
121055-53-6 [RN]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.916
Molar Refractivity: 68.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.92
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.96
Polar Surface Area: 114 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 100.9±7.0 dyne/cm
Molar Volume: 145.8±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) =  -2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-015  (Modified Grain method)
    Subcooled liquid VP: 2.79E-013 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):  8.457e+004
       log Kow used: -2.46 (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:
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.985E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.46  (KowWin est)
  Log Kaw used:  -19.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7891
   Biowin2 (Non-Linear Model)     :   0.5915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4313
   Biowin6 (MITI Non-Linear Model):   0.0625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1494
 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):  3.72E-011 Pa (2.79E-013 mm Hg)
  Log Koa (Koawin est  ): 17.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+004 
       Octanol/air (Koa) model:  4.78E+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 = 343.7860 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.401 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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: -2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+018  hours   (9.549E+016 days)
    Half-Life from Model Lake :   2.5E+019  hours   (1.042E+018 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       5.42e-008       0.706        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement