ChemSpider 2D Image | (2S,3S,4R,5R)-N-Ethyl-3,4-dihydroxy-5-(6-{[(3-methoxyphenyl)carbamoyl]amino}-9H-purin-9-yl)tetrahydro-2-furancarboxamide | C20H23N7O6

(2S,3S,4R,5R)-N-Ethyl-3,4-dihydroxy-5-(6-{[(3-methoxyphenyl)carbamoyl]amino}-9H-purin-9-yl)tetrahydro-2-furancarboxamide

  • Molecular FormulaC20H23N7O6
  • Average mass457.440 Da
  • Monoisotopic mass457.170990 Da
  • ChemSpider ID9012848

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4R,5R)-N-Ethyl-3,4-dihydroxy-5-(6-{[(3-methoxyphenyl)carbamoyl]amino}-9H-purin-9-yl)tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-N-Ethyl-3,4-dihydroxy-5-(6-{[(3-methoxyphenyl)carbamoyl]amino}-9H-purin-9-yl)tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
(2S,3S,4R,5R)-N-Éthyl-3,4-dihydroxy-5-(6-{[(3-méthoxyphényl)carbamoyl]amino}-9H-purin-9-yl)tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.739
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 61.12
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 59.08
Polar Surface Area: 173 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 279.6±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  786.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-024  (Modified Grain method)
    Subcooled liquid VP: 2.01E-020 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):  205.5
       log Kow used: 0.95 (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:
       Neutral Organics
       Ureas(substituted)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -29.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8419
   Biowin2 (Non-Linear Model)     :   0.5643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1462
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0934
 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):  2.68E-018 Pa (2.01E-020 mm Hg)
  Log Koa (Koawin est  ): 30.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+012 
       Octanol/air (Koa) model:  2.16E+018 
   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 = 454.3291 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.951 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.049E+028  hours   (2.104E+027 days)
    Half-Life from Model Lake : 5.508E+029  hours   (2.295E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.44e-011       0.565        1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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