ChemSpider 2D Image | (5R)-5-(7-Amino-5-fluoro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,5-anhydro-D-ribitol | C10H12FN5O4

(5R)-5-(7-Amino-5-fluoro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,5-anhydro-D-ribitol

  • Molecular FormulaC10H12FN5O4
  • Average mass285.232 Da
  • Monoisotopic mass285.087341 Da
  • ChemSpider ID8146754
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5R)-5-(7-Amino-5-fluor-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,5-anhydro-D-ribitol [German] [ACD/IUPAC Name]
(5R)-5-(7-Amino-5-fluoro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,5-anhydro-D-ribitol [ACD/IUPAC Name]
(5R)-5-(7-Amino-5-fluoro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,5-anhydro-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 5-C-(7-amino-5-fluoro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,5-anhydro-, (5R)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 589.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 310.4±32.9 °C
Index of Refraction: 1.774
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.70
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.79
Polar Surface Area: 150 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 118.3±3.0 dyne/cm
Molar Volume: 155.1±3.0 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) =  -2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  1.216e+005
       log Kow used: -2.60 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.60  (KowWin est)
  Log Kaw used:  -21.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3032
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2851
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8767
 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):  1.69E-010 Pa (1.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+004 
       Octanol/air (Koa) model:  2.28E+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 = 238.3639 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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: -2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+020  hours   (6.233E+018 days)
    Half-Life from Model Lake : 1.632E+021  hours   (6.8E+019 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       9.84e-011       1.08         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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