ChemSpider 2D Image | 5'-Deoxy-5'-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)adenosine | C10H16N5O12P3

5'-Deoxy-5'-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)adenosine

  • Molecular FormulaC10H16N5O12P3
  • Average mass491.182 Da
  • Monoisotopic mass491.000824 Da
  • ChemSpider ID435388

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-Deoxy-5'-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)adenosine [ACD/IUPAC Name]
5'-Desoxy-5'-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)adenosin [German] [ACD/IUPAC Name]
5'-Désoxy-5'-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-deoxy-5'-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL493370/

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

Density: 2.6±0.1 g/cm3
Boiling Point: 963.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.0±3.0 kJ/mol
Flash Point: 536.6±37.1 °C
Index of Refraction: 1.929
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -4.63
ACD/LogD (pH 5.5): -10.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 203.1±7.0 dyne/cm
Molar Volume: 185.9±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) =  -4.45

 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):  2.509e+005
       log Kow used: -4.45 (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 :   4.11E-043  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.306E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.45  (KowWin est)
  Log Kaw used:  -40.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  36.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2501
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4675
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5595
 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  ): 36.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  5.19E+023 
   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 = 235.9118 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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: -4.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-043 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.157E+039  hours   (1.315E+038 days)
    Half-Life from Model Lake : 3.444E+040  hours   (1.435E+039 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       5.7e-032        1.09         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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