ChemSpider 2D Image | 1-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one | C12H14N5O7P

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

  • Molecular FormulaC12H14N5O7P
  • Average mass371.243 Da
  • Monoisotopic mass371.063080 Da
  • ChemSpider ID131444

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(2-Deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one [ACD/IUPAC Name]
1-(2-Desoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-on [German] [ACD/IUPAC Name]
1-(2-Désoxy-5-O-phosphono-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-5-O-phosphono-β-D-erythro-pentofuranosyl)- [ACD/Index Name]
121055-52-5 [RN]
4H-Imidazo(2,1-b)purin-4-one, 1-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-1,5-dihydro-
Edguo-P
N(2),3-Ethenodeoxyguanosine 5'-phosphate

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.913
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -5.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 130.1±7.0 dyne/cm
Molar Volume: 167.3±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) =  -3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  1.123e+005
       log Kow used: -3.16 (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 :   3.93E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.961E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.16  (KowWin est)
  Log Kaw used:  -28.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5923
   Biowin2 (Non-Linear Model)     :   0.1320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0323
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0166
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 25.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.06E+013 
   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 = 363.4560 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.189 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: -3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.87E+027  hours   (1.196E+026 days)
    Half-Life from Model Lake : 3.131E+028  hours   (1.305E+027 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       5.45e-020       0.67         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement