ChemSpider 2D Image | GW-493838 | C21H21ClFN7O4

GW-493838

  • Molecular FormulaC21H21ClFN7O4
  • Average mass489.887 Da
  • Monoisotopic mass489.132751 Da
  • ChemSpider ID7986682

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,5S)-2-{6-[(4-Chlor-2-fluorphenyl)amino]-9H-purin-9-yl}-5-[5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2-yl]tetrahydro-3,4-furandiol [German] [ACD/IUPAC Name]
(2R,3R,4S,5S)-2-{6-[(4-Chloro-2-fluorophenyl)amino]-9H-purin-9-yl}-5-[5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2-yl]tetrahydro-3,4-furandiol [ACD/IUPAC Name]
(2R,3R,4S,5S)-2-{6-[(4-Chloro-2-fluorophényl)amino]-9H-purin-9-yl}-5-[5-(2-méthyl-2-propanyl)-1,3,4-oxadiazol-2-yl]tétrahydro-3,4-furanediol [French] [ACD/IUPAC Name]
253124-46-8 [RN]
3,4-Furandiol, 2-[6-[(4-chloro-2-fluorophenyl)amino]-9H-purin-9-yl]-5-[5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2-yl]tetrahydro-, (2R,3R,4S,5S)- [ACD/Index Name]
GW-493838
(2S,3S,4R,5R)-2-(5-tert-Butyl-1,3,4-oxadiazol-2-yl)-5-(6-(4-chloro-2-fluoro-anilino)purin-9-yl)tetrahydrofuran-3,4-diol
(2S,3S,4R,5R)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolane-3,4-diol

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

93OG0JL22O [DBID]
UNII:93OG0JL22O [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 722.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.6±35.7 °C
Index of Refraction: 1.750
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.62
ACD/KOC (pH 5.5): 1181.47
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.67
ACD/KOC (pH 7.4): 1181.90
Polar Surface Area: 144 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 289.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-020  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  19.94
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2686e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.914E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -23.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9257
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7344
 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):  2.75E-015 Pa (2.06E-017 mm Hg)
  Log Koa (Koawin est  ): 25.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+009 
       Octanol/air (Koa) model:  3.94E+012 
   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 = 251.0053 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  16.79
      Log Koc:  1.225 

 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 = 0.761 (BCF = 5.764)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+022  hours   (4.462E+020 days)
    Half-Life from Model Lake : 1.168E+023  hours   (4.868E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       6.04e-008       1.02         1000       
   Water     26.2            4.32e+003    1000       
   Soil      73.8            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement