ChemSpider 2D Image | 2-Amino-9-[(3xi)-2-deoxy-beta-D-glycero-pentofuranosyl]-3,9-dihydro-6H-purin-6-one | C10H13N5O4

2-Amino-9-[(3ξ)-2-deoxy-β-D-glycero-pentofuranosyl]-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC10H13N5O4
  • Average mass267.241 Da
  • Monoisotopic mass267.096741 Da
  • ChemSpider ID17460960

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-Amino-9-[(3ξ)-2-deoxy-β-D-glycero-pentofuranosyl]-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[(3ξ)-2-desoxy-β-D-glycero-pentofuranosyl]-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[(3ξ)-2-désoxy-β-D-glycéro-pentofuranosyl]-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-9-[(3ξ)-2-deoxy-β-D-glycero-pentofuranosyl]-3,9-dihydro- [ACD/Index Name]
2-AMINO-9-[(2R,5R)-4-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-1H-PURIN-6-ONE
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
9/7/961
MFCD00080300 [MDL number]

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

961-07-9,312693-72-4 [DBID]

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

    Density: 2.1±0.1 g/cm3
    Boiling Point: 725.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.2±3.0 kJ/mol
    Flash Point: 392.6±35.7 °C
    Index of Refraction: 1.907
    Molar Refractivity: 60.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -1.36
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.28
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.31
    Polar Surface Area: 135 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 107.6±7.0 dyne/cm
    Molar Volume: 128.2±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) =  -3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-015  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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: -3.61 (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 :   7.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.283E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.61  (KowWin est)
  Log Kaw used:  -19.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5904
   Biowin2 (Non-Linear Model)     :   0.1213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9199  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3598
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9081
 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):  7.84E-011 Pa (5.88E-013 mm Hg)
  Log Koa (Koawin est  ): 15.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+004 
       Octanol/air (Koa) model:  2E+003 
   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 = 222.2420 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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: -3.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+018  hours   (5.397E+016 days)
    Half-Life from Model Lake : 1.413E+019  hours   (5.887E+017 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       4.25e-008       1.15         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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