ChemSpider 2D Image | Vidarabine Triacetate | C16H19N5O7

Vidarabine Triacetate

  • Molecular FormulaC16H19N5O7
  • Average mass393.351 Da
  • Monoisotopic mass393.128448 Da
  • ChemSpider ID87720

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

15830-52-1 [RN]
9-(2,3,5-Tri-O-acetyl-b-D-arabinofuranosyl)-9H-purin-6-amine
9-(2,3,5-Tri-O-acetyl-β-D-arabinofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(2,3,5-Tri-O-acetyl-β-D-arabinofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(2,3,5-Tri-O-acétyl-β-D-arabinofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-(2,3,5-tri-O-acetyl-β-D-arabinofuranosyl)- [ACD/Index Name]
Vidarabine Triacetate
9H-Purin-6-amine,9-(2,3,5-tri-O-acetyl-b-D-arabinofuranosyl)-
Ara-ata
Arabinofuranosyladenine-2',3',5'-triacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 103560 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 594.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.1±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.10
ACD/KOC (pH 5.5): 94.58
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 98.27
Polar Surface Area: 158 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 241.4±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-009 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):  112.6
       log Kow used: 0.19 (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
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.780E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -20.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5017
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8490  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5708
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 21.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  3.03E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.7496 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.99
      Log Koc:  1.869 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.568E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.481  days   
  Kb Half-Life at pH 7:     224.808  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+019  hours   (1.576E+018 days)
    Half-Life from Model Lake : 4.126E+020  hours   (1.719E+019 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       3.15e-013       1.12         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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