ChemSpider 2D Image | 2-Amino-9-pentofuranosyl-7,9-dihydro-3H-purine-6,8-dione | C10H13N5O6

2-Amino-9-pentofuranosyl-7,9-dihydro-3H-purine-6,8-dione

  • Molecular FormulaC10H13N5O6
  • Average mass299.240 Da
  • Monoisotopic mass299.086578 Da
  • ChemSpider ID228049

More details:






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

2-Amino-9-pentofuranosyl-7,9-dihydro-3H-purin-6,8-dion [German] [ACD/IUPAC Name]
2-Amino-9-pentofuranosyl-7,9-dihydro-3H-purine-6,8-dione [ACD/IUPAC Name]
2-Amino-9-pentofuranosyl-7,9-dihydro-3H-purine-6,8-dione [French] [ACD/IUPAC Name]
3H-Purine-6,8-dione, 2-amino-7,9-dihydro-9-pentofuranosyl- [ACD/Index Name]
2-amino-9-((3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purine-6,8(7H,9H)-dione
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-8-hydroxy-1,9-dihydro-purin-6-one
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-7,9-dihydro-1H-purine-6,8-dione (non-preferred name)
3868-31-3 [RN]
8-oxo-guanosine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_006831 [DBID]
ChemDiv1_019779 [DBID]
NCIOpen2_005549 [DBID]
NSC90393 [DBID]
ZINC03901901 [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.007
Molar Refractivity: 61.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 170 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 142.7±7.0 dyne/cm
Molar Volume: 122.7±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) =  -4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-020  (Modified Grain method)
    Subcooled liquid VP: 4.41E-017 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: -4.49 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.49  (KowWin est)
  Log Kaw used:  -23.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7339
   Biowin2 (Non-Linear Model)     :   0.2114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4060
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1609
 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):  5.88E-015 Pa (4.41E-017 mm Hg)
  Log Koa (Koawin est  ): 19.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+008 
       Octanol/air (Koa) model:  4.48E+006 
   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 = 161.5586 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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: -4.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+022  hours   (9.724E+020 days)
    Half-Life from Model Lake : 2.546E+023  hours   (1.061E+022 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       4.4e-008        1.57         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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