ChemSpider 2D Image | 9-(5-O-Pentanoyl-beta-D-arabinofuranosyl)-9H-purin-6-amine | C15H21N5O5

9-(5-O-Pentanoyl-β-D-arabinofuranosyl)-9H-purin-6-amine

  • Molecular FormulaC15H21N5O5
  • Average mass351.358 Da
  • Monoisotopic mass351.154266 Da
  • ChemSpider ID143162

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

9-(5-O-Pentanoyl-β-D-arabinofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(5-O-Pentanoyl-β-D-arabinofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(5-O-Pentanoyl-β-D-arabinofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-(1-oxopentyl)-β-D-arabinofuranosyl]- [ACD/Index Name]
((2R,3S,4S,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl pentanoate
65926-31-0 [RN]
9H-Purin-6-amine, 9-(5-O-(1-oxopentyl)-β-D-arabinofuranosyl)-
Ara-A-5'-valerate
Arabinofuranosyladenine 5'-valerate
Pentanoic acid 5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl ester
More...

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

AIDS337708 [DBID]
AIDS-337708 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 635.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 338.0±34.3 °C
Index of Refraction: 1.716
Molar Refractivity: 84.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 98.00
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.46
ACD/KOC (pH 7.4): 101.51
Polar Surface Area: 146 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 214.2±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-013 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):  1068
       log Kow used: 0.88 (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 :   1.70E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.952E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -21.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.6988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4120
 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-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 22.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  2.68E+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 = 239.1264 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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]:
  Total Kb for pH > 8 at 25 deg C :  1.365E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.774  days   
  Kb Half-Life at pH 7:       1.609  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.456E+019  hours   (2.69E+018 days)
    Half-Life from Model Lake : 7.043E+020  hours   (2.934E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.09e-009       1.07         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

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