ChemSpider 2D Image | N-(2-Hydroxyethyl)adenosine | C12H17N5O5

N-(2-Hydroxyethyl)adenosine

  • Molecular FormulaC12H17N5O5
  • Average mass311.294 Da
  • Monoisotopic mass311.122955 Da
  • ChemSpider ID86768

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4338-48-1 [RN]
Adenosine, N-(2-hydroxyethyl)- [ACD/Index Name]
N-(2-Hydroxyethyl)adenosin [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)adenosine [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)adénosine [French] [ACD/IUPAC Name]
n6-(2-hydroxyethyl)adenosine
(2R,3R,4S,5R)-2-(6-((2-Hydroxyethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-{6-[(2-hydroxyethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-{6-[(2-hydroxyethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 725.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.2±3.0 kJ/mol
    Flash Point: 392.7±35.7 °C
    Index of Refraction: 1.806
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: -1.27
    ACD/LogD (pH 5.5): -0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.95
    ACD/LogD (pH 7.4): -0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.99
    Polar Surface Area: 146 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 88.9±7.0 dyne/cm
    Molar Volume: 165.5±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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-016  (Modified Grain method)
    Subcooled liquid VP: 3.25E-014 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):  1.799e+004
       log Kow used: -1.81 (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 :   1.19E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -21.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.0930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4888
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8770
 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):  4.33E-012 Pa (3.25E-014 mm Hg)
  Log Koa (Koawin est  ): 19.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+005 
       Octanol/air (Koa) model:  7.82E+006 
   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 = 253.2088 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.681E+019  hours   (3.617E+018 days)
    Half-Life from Model Lake :  9.47E+020  hours   (3.946E+019 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-008        1.01         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


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