ChemSpider 2D Image | 9-(6-Deoxy-6,6-difluoro-5-thio-beta-D-allofuranosyl)-9H-purin-6-amine | C11H13F2N5O3S

9-(6-Deoxy-6,6-difluoro-5-thio-β-D-allofuranosyl)-9H-purin-6-amine

  • Molecular FormulaC11H13F2N5O3S
  • Average mass333.314 Da
  • Monoisotopic mass333.070709 Da
  • ChemSpider ID115614
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

9-(6-Deoxy-6,6-difluoro-5-thio-β-D-allofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(6-Desoxy-6,6-difluor-5-thio-β-D-allofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(6-Désoxy-6,6-difluoro-5-thio-β-D-allofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-(6-deoxy-6,6-difluoro-5-thio-β-D-allofuranosyl)- [ACD/Index Name]
112606-73-2 [RN]
5'-Dfmta
5-Dfmtda
Adenosine, 5'-S-(difluoromethyl)-5'-thio- [ACD/Index Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 652.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 348.1±34.3 °C
Index of Refraction: 1.828
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.23
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 36.15
Polar Surface Area: 158 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 74.9±7.0 dyne/cm
Molar Volume: 161.5±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 4.95E-012 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):  1881
       log Kow used: -0.81 (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
       Thiols(mercaptans)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.531E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -19.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3252
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2018
 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):  6.6E-010 Pa (4.95E-012 mm Hg)
  Log Koa (Koawin est  ): 18.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  1.64E+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 = 269.1437 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.613 Min
   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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+018  hours   (7.855E+016 days)
    Half-Life from Model Lake : 2.057E+019  hours   (8.569E+017 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       2.15e-009       0.954        1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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