ChemSpider 2D Image | 6-(4-Morpholinyl)-9-pentofuranosyl-9H-purine | C14H19N5O5

6-(4-Morpholinyl)-9-pentofuranosyl-9H-purine

  • Molecular FormulaC14H19N5O5
  • Average mass337.331 Da
  • Monoisotopic mass337.138611 Da
  • ChemSpider ID311617

More details:

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

6-(4-Morpholinyl)-9-pentofuranosyl-9H-purin [German] [ACD/IUPAC Name]
6-(4-Morpholinyl)-9-pentofuranosyl-9H-purine [ACD/IUPAC Name]
6-(4-Morpholinyl)-9-pentofuranosyl-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-(4-morpholinyl)-9-pentofuranosyl- [ACD/Index Name]
2-(hydroxymethyl)-5-(6-morpholin-4-ylpurin-9-yl)oxolane-3,4-diol
52940-48-4 [RN]
6-(morpholin-4-yl)-9-pentofuranosyl-9H-purine

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

NSC517193 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 684.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.0±34.3 °C
Index of Refraction: 1.806
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.45
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.26
Polar Surface Area: 126 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 84.1±7.0 dyne/cm
Molar Volume: 184.5±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-016  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  1355
       log Kow used: -0.67 (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 :   3.43E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.831E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -20.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1632
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8421
 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):  6.45E-012 Pa (4.84E-014 mm Hg)
  Log Koa (Koawin est  ): 20.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E+005 
       Octanol/air (Koa) model:  3.74E+007 
   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 = 313.1829 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.590 Min
   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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+019  hours   (1.306E+018 days)
    Half-Life from Model Lake :  3.42E+020  hours   (1.425E+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       1.48e-008       0.82         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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