ChemSpider 2D Image | 2',3'-Dideoxy-3'-fluoroadenosine | C10H12FN5O2

2',3'-Dideoxy-3'-fluoroadenosine

  • Molecular FormulaC10H12FN5O2
  • Average mass253.233 Da
  • Monoisotopic mass253.097504 Da
  • ChemSpider ID65161

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2',3'-Dideoxy-3'-fluoroadenosine [ACD/IUPAC Name]
2',3'-Didesoxy-3'-fluoradenosin [German] [ACD/IUPAC Name]
2',3'-Didésoxy-3'-fluoroadénosine [French] [ACD/IUPAC Name]
9-(3-Fluoro-2,3-dideoxy-β-D-erythro-pentofuranosyl)adenine
9-(3-Fluoro-2,3-dideoxy-β-D-erythro-pentofuranosyl)adenine
Adenosine, 2',3'-dideoxy-3'-fluoro- [ACD/Index Name]
110143-09-4 [RN]
2',3'-Dideoxy-2'-fluoro-ara-A
2',3'-Dideoxy-2'-fluoroarabinofuranosyladenine
2',3'-Dideoxy-2'-fluoro-β-D-arabinofuranosyladenine
More...

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

AIDS000010 [DBID]
AIDS-000010 [DBID]
AIDS000075 [DBID]
AIDS-000075 [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: 541.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.2±32.9 °C
Index of Refraction: 1.796
Molar Refractivity: 58.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.94
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.72
Polar Surface Area: 99 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 75.0±7.0 dyne/cm
Molar Volume: 136.5±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) =  -0.78
    Log Kow (Exper. database match) =  0.08
       Exper. Ref:  Balzarini,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-009 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):  949.8
       log Kow used: 0.08 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (exp database)
  Log Kaw used:  -17.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2046
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1040
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2672
 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):  3.44E-007 Pa (2.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72 
       Octanol/air (Koa) model:  4.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       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): 0.998 (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: 0.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.613E+015  hours   (2.339E+014 days)
    Half-Life from Model Lake : 6.123E+016  hours   (2.551E+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       1.03e-009       1.24         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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