ChemSpider 2D Image | 2-(6-Amino-9H-purin-9-yl)hex-2-ulofuranosyl | C11H15N5O5

2-(6-Amino-9H-purin-9-yl)hex-2-ulofuranosyl

  • Molecular FormulaC11H15N5O5
  • Average mass297.267 Da
  • Monoisotopic mass297.107330 Da
  • ChemSpider ID207145

More details:

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

2-(6-Amino-9H-purin-9-yl)hex-2-ulofuranosyl [ACD/IUPAC Name]
2-(6-Amino-9H-purin-9-yl)hex-2-ulofuranosyl [German] [ACD/IUPAC Name]
2-(6-Amino-9H-purin-9-yl)hex-2-ulofuranosyl [French] [ACD/IUPAC Name]
2-Hexulofuranosyl, 2-(6-amino-9H-purin-9-yl)- [ACD/Index Name]
1'-(Hydroxymethyl)adenosine
6936-84-1 [RN]
6-Amino-9-D-psicofuranosylpurine
9-D-Psicofuranosyl-6-aminopurine
9H-Purin-6-amine, 9-β-D-psicofuranosyl-
9H-Purine, 6-amino-9-β-D-psicofuranosyl-
More...

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

NCI60_004305 [DBID]
NSC 53104 [DBID]
NSC40584 [DBID]
NSC53104 [DBID]
U 9586 [DBID]
U-9586 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 720.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.3±35.7 °C
Index of Refraction: 1.856
Molar Refractivity: 66.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.89
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.10
Polar Surface Area: 160 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 106.5±7.0 dyne/cm
Molar Volume: 146.9±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-016  (Modified Grain method)
    MP  (exp database):  212 deg C
    Subcooled liquid VP: 2.54E-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):  530.2
       log Kow used: 0.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8000 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  8000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.925E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -21.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4759
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8264  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5363
   Biowin6 (MITI Non-Linear Model):   0.0942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4773
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.39E-012 Pa (2.54E-014 mm Hg)
  Log Koa (Koawin est  ): 21.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+005 
       Octanol/air (Koa) model:  1.34E+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 = 252.7630 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+020  hours   (7.789E+018 days)
    Half-Life from Model Lake : 2.039E+021  hours   (8.497E+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       2.43e-009       1.02         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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