ChemSpider 2D Image | 2'-Deoxy-2-methoxyadenosine | C11H15N5O4

2'-Deoxy-2-methoxyadenosine

  • Molecular FormulaC11H15N5O4
  • Average mass281.268 Da
  • Monoisotopic mass281.112396 Da
  • ChemSpider ID8441192

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2'-Deoxy-2-methoxyadenosine [ACD/IUPAC Name]
2'-Desoxy-2-methoxyadenosin [German] [ACD/IUPAC Name]
2'-Désoxy-2-méthoxyadénosine [French] [ACD/IUPAC Name]
Adenosine, 2'-deoxy-2-methoxy- [ACD/Index Name]
(2R,3S,5R)-5-(6-amino-2-methoxy-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
(2R,3S,5R)-5-(6-Amino-2-methoxy-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
1-(6-amino-2-methoxy-purin-9-yl)-??-D-erythro-1,2-dideoxy-pentofuranose
24757-70-8 [RN]
2-Methoxy-6-amino-9-(2-deoxy-??-D-erythro-pentofuranosyl)purine
9β-(2-deoxy-D-ribofuranosyl)-2-methoxyadenine
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 659.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 352.4±34.3 °C
    Index of Refraction: 1.795
    Molar Refractivity: 64.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.77
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.45
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.50
    Polar Surface Area: 129 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 80.7±7.0 dyne/cm
    Molar Volume: 152.6±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-014  (Modified Grain method)
    Subcooled liquid VP: 9.85E-012 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):  459.4
       log Kow used: 0.26 (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 :   1.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.849E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -19.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4819
   Biowin2 (Non-Linear Model)     :   0.1373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3517
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5939
 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):  1.31E-009 Pa (9.85E-012 mm Hg)
  Log Koa (Koawin est  ): 19.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+003 
       Octanol/air (Koa) model:  6.67E+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 = 233.3833 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.987E+017  hours   (2.495E+016 days)
    Half-Life from Model Lake : 6.532E+018  hours   (2.722E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.01e-009       1.1          1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


    Advertisement