ChemSpider 2D Image | 1-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-1-deoxy-beta-D-ribofuranuronamide | C13H16N6O4

1-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-1-deoxy-β-D-ribofuranuronamide

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID8579149
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxytetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxytetrahydro-2-furancarboxamide [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxytétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
1-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-1-deoxy-β-D-ribofuranuronamide
(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
[50908-62-8]
1-(6-Amino-9H-purin-9-yl)-N-cyclop ropyl-1-deoxy-?-D-ribofuranuronamide
1-(6-amino-9H-purin-9-yl)-N-cyclopropyl-1-deoxy-?-D-ribofuranuronamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.961
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.30
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.59
Polar Surface Area: 148 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 109.5±7.0 dyne/cm
Molar Volume: 152.6±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-018  (Modified Grain method)
    Subcooled liquid VP: 4.67E-015 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):  1866
       log Kow used: -0.72 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -24.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5416
   Biowin2 (Non-Linear Model)     :   0.1246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1700
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2350
 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):  6.23E-013 Pa (4.67E-015 mm Hg)
  Log Koa (Koawin est  ): 24.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E+006 
       Octanol/air (Koa) model:  2.72E+011 
   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 = 249.8000 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.495E+023  hours   (1.04E+022 days)
    Half-Life from Model Lake : 2.722E+024  hours   (1.134E+023 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       2.14e-011       1.03         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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