ChemSpider 2D Image | 9-[(3xi)-2,3-Dideoxy-3-fluoro-beta-D-glycero-pentofuranosyl]-9H-purine-2,6-diamine | C10H13FN6O2

9-[(3ξ)-2,3-Dideoxy-3-fluoro-β-D-glycero-pentofuranosyl]-9H-purine-2,6-diamine

  • Molecular FormulaC10H13FN6O2
  • Average mass268.248 Da
  • Monoisotopic mass268.108398 Da
  • ChemSpider ID108893
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

9-[(3ξ)-2,3-Dideoxy-3-fluoro-β-D-glycero-pentofuranosyl]-9H-purine-2,6-diamine [ACD/IUPAC Name]
9-[(3ξ)-2,3-Didésoxy-3-fluoro-β-D-glycéro-pentofuranosyl]-9H-purine-2,6-diamine [French] [ACD/IUPAC Name]
9-[(3ξ)-2,3-Didesoxy-3-fluor-β-D-glycero-pentofuranosyl]-9H-purin-2,6-diamin [German] [ACD/IUPAC Name]
9H-Purine-2,6-diamine, 9-[(3ξ)-2,3-dideoxy-3-fluoro-β-D-glycero-pentofuranosyl]- [ACD/Index Name]
114753-53-6 [RN]
3'-Fluoro-2,6-diaminopurine-2',3'-dideoxyriboside
3'-Fluoro-2-amino-2',3'-dideoxyadenosine
Adenosine, 2-amino-2',3'-dideoxy-3'-fluoro- [ACD/Index Name]
Fdddapr

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

Density: 2.0±0.1 g/cm3
Boiling Point: 656.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 350.8±34.3 °C
Index of Refraction: 1.860
Molar Refractivity: 60.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.39
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.80
Polar Surface Area: 125 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 88.5±7.0 dyne/cm
Molar Volume: 133.3±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) =  -0.84
    Log Kow (Exper. database match) =  0.05
       Exper. Ref:  Balzarini,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-010 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):  829.8
       log Kow used: 0.05 (expkow database)
       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:
       Anilines (amino-meta)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (exp database)
  Log Kaw used:  -17.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0363
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0849
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  3.24E+004 
   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 = 207.5935 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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: 0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.61E+015  hours   (1.921E+014 days)
    Half-Life from Model Lake : 5.029E+016  hours   (2.096E+015 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       2.75e-008       1.24         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr




                    

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