ChemSpider 2D Image | 9-(beta-D-Ribofuranosyl)-6,9-dihydro-3H-purin-6-ol | C10H14N4O5

9-(β-D-Ribofuranosyl)-6,9-dihydro-3H-purin-6-ol

  • Molecular FormulaC10H14N4O5
  • Average mass270.242 Da
  • Monoisotopic mass270.096405 Da
  • ChemSpider ID389346

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

3H-Purin-6-ol, 6,9-dihydro-9-β-D-ribofuranosyl- [ACD/Index Name]
9-(β-D-Ribofuranosyl)-6,9-dihydro-3H-purin-6-ol [ACD/IUPAC Name]
9-(β-D-Ribofuranosyl)-6,9-dihydro-3H-purin-6-ol [German] [ACD/IUPAC Name]
9-(β-D-Ribofuranosyl)-6,9-dihydro-3H-purin-6-ol [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-2-(6-Hydroxy-1H-purin-9(6H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(6-Hydroxy-3,6-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
105018-74-4 [RN]
6-Hydroxyl-1,6-dihydropurine ribonucleoside

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

C04583 [DBID]

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

Density: 2.1±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: 1.879
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -3.06
ACD/LogD (pH 5.5): -3.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 104.4±7.0 dyne/cm
Molar Volume: 128.7±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) =  -4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-015  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  1e+006
       log Kow used: -4.25 (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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.223E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.25  (KowWin est)
  Log Kaw used:  -15.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9064
   Biowin2 (Non-Linear Model)     :   0.5530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6907
   Biowin6 (MITI Non-Linear Model):   0.1367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4120
 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):  4.56E-011 Pa (3.42E-013 mm Hg)
  Log Koa (Koawin est  ): 10.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+004 
       Octanol/air (Koa) model:  0.0208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.4681 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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: -4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.941E+013  hours   (2.476E+012 days)
    Half-Life from Model Lake : 6.481E+014  hours   (2.701E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00154         0.995        1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr

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