ChemSpider 2D Image | β-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-, 2,3-dinitrate | C12H14N8O8

β-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-, 2,3-dinitrate

  • Molecular FormulaC12H14N8O8
  • Average mass398.288 Da
  • Monoisotopic mass398.093445 Da
  • ChemSpider ID2339117

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(ethylcarbamoyl)tetrahydrofuran-3,4-diyl dinitrate [ACD/IUPAC Name]
(2R,3R,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(ethylcarbamoyl)tetrahydrofuran-3,4-diyldinitrat [German] [ACD/IUPAC Name]
61014-07-1 [RN]
Dinitrate de (2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-(éthylcarbamoyl)tétrahydrofurane-3,4-diyle [French] [ACD/IUPAC Name]
β-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-, 2,3-dinitrate
2',3'-Dinitro-neca
2',3'-Di-O-nitro-(5'-N-ethylcarboxamido)adenosine
2',3'-Di-O-nitroadenosine-5'-(N-ethylcarboxamide)
B 744-99
B-744-99
More...

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.825
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 92.77
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.39
Polar Surface Area: 218 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 106.2±7.0 dyne/cm
Molar Volume: 193.2±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-015  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  428.5
       log Kow used: -0.52 (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 :   3.90E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -23.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1870
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1212  (months      )
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3863
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3535
 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):  8.03E-010 Pa (6.02E-012 mm Hg)
  Log Koa (Koawin est  ): 23.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+003 
       Octanol/air (Koa) model:  4.65E+010 
   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 = 212.9185 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  125.5
      Log Koc:  2.099 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+022  hours   (1.248E+021 days)
    Half-Life from Model Lake : 3.268E+023  hours   (1.362E+022 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       1.33e-013       1.21         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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