ChemSpider 2D Image | Trabodenoson | C15H20N6O6

Trabodenoson

  • Molecular FormulaC15H20N6O6
  • Average mass380.356 Da
  • Monoisotopic mass380.144440 Da
  • ChemSpider ID9785354

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1T237110W4
871108-05-3 [RN]
Adenosine, N-cyclopentyl-, 5'-nitrate [ACD/Index Name]
N-Cyclopentyl-5'-O-nitroadenosin [German] [ACD/IUPAC Name]
N-Cyclopentyl-5'-O-nitroadenosine [ACD/IUPAC Name]
N-Cyclopentyl-5'-O-nitroadénosine [French] [ACD/IUPAC Name]
Trabodenoson [INN]
trabodenosón [Spanish] [INN]
trabodénoson [French] [INN]
trabodenosonum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9562 [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: 691.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±3.0 kJ/mol
    Flash Point: 371.8±34.3 °C
    Index of Refraction: 1.816
    Molar Refractivity: 87.8±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.26
    ACD/KOC (pH 5.5): 243.41
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.55
    ACD/KOC (pH 7.4): 248.15
    Polar Surface Area: 160 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 89.4±7.0 dyne/cm
    Molar Volume: 202.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-016  (Modified Grain method)
    Subcooled liquid VP: 8.25E-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):  333
       log Kow used: 1.27 (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 :   2.46E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -20.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3028
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1189
 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):  1.1E-011 Pa (8.25E-014 mm Hg)
  Log Koa (Koawin est  ): 22.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+005 
       Octanol/air (Koa) model:  4.55E+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 = 246.1004 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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 = 0.278 (BCF = 1.897)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.642E+019  hours   (1.934E+018 days)
    Half-Life from Model Lake : 5.064E+020  hours   (2.11E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.58e-009       1.04         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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