ChemSpider 2D Image | 9-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl]-9H-purin-2-amine | C10H16N5O12P3

9-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-erythro-pentofuranosyl]-9H-purin-2-amine

  • Molecular FormulaC10H16N5O12P3
  • Average mass491.182 Da
  • Monoisotopic mass491.000824 Da
  • ChemSpider ID147470
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

9-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-erythro-pentofuranosyl]-9H-purin-2-amine [ACD/IUPAC Name]
9-[2-Desoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-erythro-pentofuranosyl]-9H-purin-2-amin [German] [ACD/IUPAC Name]
9-[2-Désoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-érythro-pentofuranosyl]-9H-purin-2-amine [French] [ACD/IUPAC Name]
9H-Purin-2-amine, 9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-erythro-pentofuranosyl]- [ACD/Index Name]
26666-45-5 [RN]
9-(2-Deoxy-5-O-(hydroxy((hydroxy(phospho nooxy)phosphinyl)oxy)phophinyl)-β-D-erythro-pentofuranosyl)-9H-purin-2-amine
9H-Purin-2-amine, 9-(2-deoxy-5-O-(hydroxy((hydroxy(phospho nooxy)phosphinyl)oxy)phophinyl)-β-D-erythro-pentofuranosyl)-

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

Density: 2.5±0.1 g/cm3
Boiling Point: 940.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.4±3.0 kJ/mol
Flash Point: 522.6±37.1 °C
Index of Refraction: 1.874
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -5.31
ACD/LogD (pH 5.5): -11.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 288 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 180.6±7.0 dyne/cm
Molar Volume: 195.2±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) =  -3.51

 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):  3.94e+004
       log Kow used: -3.51 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-039  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.51  (KowWin est)
  Log Kaw used:  -36.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0913
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1301  (months      )
   Biowin4 (Primary Survey Model) :   3.1504  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6213
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2672
 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  ): 32.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.33E+020 
   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 = 252.5037 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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: -3.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-039 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+035  hours   (6.801E+033 days)
    Half-Life from Model Lake : 1.781E+036  hours   (7.419E+034 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       9.16e-028       1.02         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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