ChemSpider 2D Image | 3-Deazaadenosine | C11H14N4O4

3-Deazaadenosine

  • Molecular FormulaC11H14N4O4
  • Average mass266.253 Da
  • Monoisotopic mass266.101501 Da
  • ChemSpider ID21699

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(β-D-Ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amin [German] [ACD/IUPAC Name]
1-(β-D-Ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine [ACD/IUPAC Name]
1-(β-D-Ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-c]pyridin-4-amine, 1-β-D-ribofuranosyl-
1H-Imidazo[4,5-c]pyridin-4-amine, 1-β-D-ribofuranosyl- [ACD/Index Name]
1H-Imidazo[4,5-c]pyridine, 4-amino-1-β-D-ribofuranosyl-
3-Deazaadenosine
4-Amino-1-(β-D-ribofuranosyl)-1H-imidazo(4,5)-pyridine
6736-58-9 [RN]
MFCD00153951 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

037V4520IY [DBID]
AIDS003661 [DBID]
AIDS-003661 [DBID]
D8296_SIGMA [DBID]
NSC 167897 [DBID]
NSC167897 [DBID]
UNII:037V4520IY [DBID]
UNII-037V4520IY [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: 665.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.8±3.0 kJ/mol
    Flash Point: 356.4±34.3 °C
    Index of Refraction: 1.834
    Molar Refractivity: 61.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): -2.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.05
    Polar Surface Area: 127 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 91.6±7.0 dyne/cm
    Molar Volume: 139.5±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-014  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  7.907e+004
       log Kow used: -0.72 (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 :   2.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.051E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -19.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5159
   Biowin2 (Non-Linear Model)     :   0.0598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5968
 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):  2.27E-010 Pa (1.7E-012 mm Hg)
  Log Koa (Koawin est  ): 19.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  4.26E+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 = 238.3639 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.552E+018  hours   (1.48E+017 days)
    Half-Life from Model Lake : 3.874E+019  hours   (1.614E+018 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       4.97e-009       1.08         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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