ChemSpider 2D Image | 9-[(4Z)-5-Deoxy-5-fluoro-beta-D-threo-pent-4-enofuranosyl]-9H-purin-6-amine | C10H10FN5O3

9-[(4Z)-5-Deoxy-5-fluoro-β-D-threo-pent-4-enofuranosyl]-9H-purin-6-amine

  • Molecular FormulaC10H10FN5O3
  • Average mass267.216 Da
  • Monoisotopic mass267.076782 Da
  • ChemSpider ID4945404
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

9-[(4Z)-5-Deoxy-5-fluoro-β-D-threo-pent-4-enofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
9-[(4Z)-5-Désoxy-5-fluoro-β-D-thréo-pent-4-énofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-[(4Z)-5-Desoxy-5-fluor-β-D-threo-pent-4-enofuranosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(4Z)-5-deoxy-5-fluoro-β-D-threo-pent-4-enofuranosyl]- [ACD/Index Name]
122289-05-8 [RN]
4,5-Dddfa
4',5'-didehydro-5'-deoxy-5'-fluoroadenosine
4',5'-Didehydro-5'-deoxy-5'-fluoroarabinosyladenosine
9H-Purin-6-amine, 9-(5-deoxy-5-fluoro-β-D-threo-pent-4-enofuranosyl)-, (Z)-

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

Mdl 28842 [DBID]
Mdl-28842 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 577.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.2±32.9 °C
Index of Refraction: 1.834
Molar Refractivity: 59.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.28
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.80
Polar Surface Area: 119 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 85.9±7.0 dyne/cm
Molar Volume: 133.8±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-013  (Modified Grain method)
    Subcooled liquid VP: 6.04E-011 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):  7556
       log Kow used: -1.07 (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
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.848E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -16.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3567
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1606
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4205
 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):  8.05E-009 Pa (6.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  1.87E+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 = 245.2390 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.493E+015  hours   (1.455E+014 days)
    Half-Life from Model Lake : 3.811E+016  hours   (1.588E+015 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       1.33e-007       0.963        1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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