ChemSpider 2D Image | 9-Pentofuranosyl-9H-purine | C10H12N4O4

9-Pentofuranosyl-9H-purine

  • Molecular FormulaC10H12N4O4
  • Average mass252.227 Da
  • Monoisotopic mass252.085861 Da
  • ChemSpider ID217498

More details:

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

9H-Purine, 9-pentofuranosyl- [ACD/Index Name]
9-Pentofuranosyl-9H-purin [German] [ACD/IUPAC Name]
9-Pentofuranosyl-9H-purine [ACD/IUPAC Name]
9-Pentofuranosyl-9H-purine [French] [ACD/IUPAC Name]
1fkw
2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
2-Hydroxymethyl-5-purin-9-yl-tetrahydro-furan-3,4-diol
3-Deazaadenosine
7595-44-0 [RN]
9-(β -D-Ribofuranosyl)purine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 65423 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 591.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.6±32.9 °C
Index of Refraction: 1.837
Molar Refractivity: 58.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.17
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.18
Polar Surface Area: 114 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 90.9±7.0 dyne/cm
Molar Volume: 131.4±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) =  -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-013  (Modified Grain method)
    MP  (exp database):  181 deg C
    Subcooled liquid VP: 2.87E-011 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):  2.034e+004
       log Kow used: -1.47 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  MERCK (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  MERCK (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.47  (KowWin est)
  Log Kaw used:  -16.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5705
   Biowin6 (MITI Non-Linear Model):   0.1710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8746
 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):  3.83E-009 Pa (2.87E-011 mm Hg)
  Log Koa (Koawin est  ): 15.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  784 
       Octanol/air (Koa) model:  646 
   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 =  74.3639 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 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: -1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+015  hours   (1.23E+014 days)
    Half-Life from Model Lake :  3.22E+016  hours   (1.342E+015 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       1.44e-007       3.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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