ChemSpider 2D Image | 9-(1-Deoxy-5-methylhex-2-ulofuranosyl)-8-(4-morpholinyl)-3,9-dihydro-6H-purin-6-one | C16H23N5O6

9-(1-Deoxy-5-methylhex-2-ulofuranosyl)-8-(4-morpholinyl)-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC16H23N5O6
  • Average mass381.384 Da
  • Monoisotopic mass381.164825 Da
  • ChemSpider ID2858138

More details:

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

6H-purin-6-one, 9-(1-deoxy-5-C-methyl-2-hexulofuranosyl)-1,9-dihydro-8-(4-morpholinyl)-
6H-Purin-6-one, 9-(1-deoxy-5-C-methyl-2-hexulofuranosyl)-3,9-dihydro-8-(4-morpholinyl)- [ACD/Index Name]
9-(1-Deoxy-5-methylhex-2-ulofuranosyl)-8-(4-morpholinyl)-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
9-(1-deoxy-5-methylhex-2-ulofuranosyl)-8-(morpholin-4-yl)-1,9-dihydro-6H-purin-6-one
9-(1-Desoxy-5-methylhex-2-ulofuranosyl)-8-(4-morpholinyl)-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
9-(1-Désoxy-5-méthylhex-2-ulofuranosyl)-8-(4-morpholinyl)-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
9-[3,4-dihydroxy-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]-8-morpholin-4-ylhydropurin-6-one

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

Density: 1.7±0.1 g/cm3
Boiling Point: 703.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.5±35.7 °C
Index of Refraction: 1.742
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.14
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 142 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 75.2±7.0 dyne/cm
Molar Volume: 222.9±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-021  (Modified Grain method)
    Subcooled liquid VP: 1.58E-018 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):  4454
       log Kow used: -0.06 (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 :   7.75E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -23.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4594
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0049  (months      )
   Biowin4 (Primary Survey Model) :   2.9631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1230
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7961
 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):  2.11E-016 Pa (1.58E-018 mm Hg)
  Log Koa (Koawin est  ): 23.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+010 
       Octanol/air (Koa) model:  6.75E+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 = 179.0901 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+022  hours   (6.147E+020 days)
    Half-Life from Model Lake : 1.609E+023  hours   (6.706E+021 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       1.21e-006       1.43         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement