ChemSpider 2D Image | 3-Deaza-2'-deoxyadenosine | C11H14N4O3

3-Deaza-2'-deoxyadenosine

  • Molecular FormulaC11H14N4O3
  • Average mass250.254 Da
  • Monoisotopic mass250.106583 Da
  • ChemSpider ID109340

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine [ACD/IUPAC Name]
1-(2-Desoxy-β-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amin [German] [ACD/IUPAC Name]
1-(2-Désoxy-β-D-érythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-c]pyridin-4-amine, 1-(2-deoxy-β-D-erythro-pentofuranosyl)- [ACD/Index Name]
3-Deaza-2'-deoxyadenosine
78582-17-9 [RN]
(2R,3S,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
(2R,3S,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
(2R,3S,5R)-5-{4-AMINOIMIDAZO[4,5-C]PYRIDIN-1-YL}-2-(HYDROXYMETHYL)OXOLAN-3-OL
1-(2-deoxy-?-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002055 [DBID]
AIDS-002055 [DBID]
nchembio.2007.40-comp2 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 617.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 327.4±34.3 °C
    Index of Refraction: 1.797
    Molar Refractivity: 60.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): -2.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.75
    Polar Surface Area: 106 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 80.4±7.0 dyne/cm
    Molar Volume: 142.3±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-013  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  2.619e+004
       log Kow used: -0.05 (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 :   7.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -18.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3648
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2648
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3046
 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):  1.11E-008 Pa (8.31E-011 mm Hg)
  Log Koa (Koawin est  ): 18.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  7.28E+005 
   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 = 232.5537 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+017  hours   (5.251E+015 days)
    Half-Life from Model Lake : 1.375E+018  hours   (5.728E+016 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       2.55e-009       1.1          1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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