ChemSpider 2D Image | 2',3'-O-(Ethoxymethylene)adenosine | C13H17N5O5

2',3'-O-(Ethoxymethylene)adenosine

  • Molecular FormulaC13H17N5O5
  • Average mass323.305 Da
  • Monoisotopic mass323.122955 Da
  • ChemSpider ID2059597

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

175203-92-6 [RN]
2',3'-O-(Ethoxymethylen)adenosin [German] [ACD/IUPAC Name]
2',3'-O-(Ethoxymethylene)adenosine [ACD/IUPAC Name]
2',3'-O-(Éthoxyméthylène)adénosine [French] [ACD/IUPAC Name]
Adenosine, 2',3'-O-(ethoxymethylene)- [ACD/Index Name]
(6-(6-Amino-(9H)-purin-9-yl)-2-ethoxytetrahydrofuro[3.4-d][1.3]dioxol-4-yl]methanol
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
[(3aR,4R,6R,6aR)-6-(6-aminopurin-9-yl)-2-ethoxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
[6-(6-AMINO-9H-PURIN-9-YL)-2-ETHOXYTETRAHYDROFURO[3,4-D][1,3]DIOXOL-4-YL]METHANOL
2'',3''-O-Ethoxymethylideneadenosine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004882 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 604.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 319.3±34.3 °C
    Index of Refraction: 1.800
    Molar Refractivity: 73.5±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.79
    ACD/KOC (pH 5.5): 52.39
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 53.56
    Polar Surface Area: 127 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 78.9±7.0 dyne/cm
    Molar Volume: 171.9±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  883.5
       log Kow used: -0.36 (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 :   2.95E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.391E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -22.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8708
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0625
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3592
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 22.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  8.89E+009 
   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 = 248.5016 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.569E+021  hours   (1.487E+020 days)
    Half-Life from Model Lake : 3.893E+022  hours   (1.622E+021 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       3.86e-013       1.03         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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