ChemSpider 2D Image | 3'-[2-Carboxy-5-(fluorosulfonyl)phenyl]-2',3'-dideoxyadenosine | C17H16FN5O6S

3'-[2-Carboxy-5-(fluorosulfonyl)phenyl]-2',3'-dideoxyadenosine

  • Molecular FormulaC17H16FN5O6S
  • Average mass437.402 Da
  • Monoisotopic mass437.080536 Da
  • ChemSpider ID2338862

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3'-[2-Carboxy-5-(fluorosulfonyl)phenyl]-2',3'-dideoxyadenosine [ACD/IUPAC Name]
3'-[2-Carboxy-5-(fluorosulfonyl)phényl]-2',3'-didésoxyadénosine [French] [ACD/IUPAC Name]
3'-[2-Carboxy-5-(fluorsulfonyl)phenyl]-2',3'-didesoxyadenosin [German] [ACD/IUPAC Name]
Adenosine, 3'-[2-carboxy-5-(fluorosulfonyl)phenyl]-2',3'-dideoxy- [ACD/Index Name]
121878-15-7 [RN]
2',5'-dd3'-Fsba
2',5'-Dideoxy-3'-p-fluorosulfonylbenzoyladenosine
2-[(2S,3R,5R)-5-(6-AMINOPURIN-9-YL)-2-(HYDROXYMETHYL)OXOLAN-3-YL]-4-(FLUOROSULFONYL)BENZOIC ACID

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

Density: 1.9±0.1 g/cm3
Boiling Point: 724.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 391.9±35.7 °C
Index of Refraction: 1.786
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 82.8±7.0 dyne/cm
Molar Volume: 235.3±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-020  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  181.9
       log Kow used: 1.16 (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:
       Aromatic Amines-acid
       Acid Chloride/Halide-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.910E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -25.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3485
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0645
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1257
 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):  5.43E-015 Pa (4.07E-017 mm Hg)
  Log Koa (Koawin est  ): 26.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+008 
       Octanol/air (Koa) model:  2.22E+014 
   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 = 228.6039 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 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: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.132E+024  hours   (1.305E+023 days)
    Half-Life from Model Lake : 3.416E+025  hours   (1.424E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.61e-010       1.12         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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