ChemSpider 2D Image | Amdoxovir | C9H12N6O3

Amdoxovir

  • Molecular FormulaC9H12N6O3
  • Average mass252.230 Da
  • Monoisotopic mass252.097092 Da
  • ChemSpider ID110576
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-DAPD
[(2R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol [ACD/IUPAC Name]
[(2R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol [German] [ACD/IUPAC Name]
[(2R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]méthanol [French] [ACD/IUPAC Name]
1,3-Dioxolane-2-methanol, 4-(2,6-diamino-9H-purin-9-yl)-, (2R,4R)- [ACD/Index Name]
145514-04-1 [RN]
54I81H0M9C
8124
amdoxovir [French] [INN]
amdoxovir [Spanish] [INN]
More...

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

AIDS005431 [DBID]
AIDS-005431 [DBID]
D02890 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 676.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.1±34.3 °C
Index of Refraction: 1.917
Molar Refractivity: 57.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.42
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.10
Polar Surface Area: 134 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 107.8±7.0 dyne/cm
Molar Volume: 120.8±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-013  (Modified Grain method)
    Subcooled liquid VP: 9E-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):  1371
       log Kow used: -0.10 (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:
       Anilines (amino-meta)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -17.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3760
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0873
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2118
 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):  1.2E-008 Pa (9E-011 mm Hg)
  Log Koa (Koawin est  ): 17.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  250 
       Octanol/air (Koa) model:  1.73E+005 
   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 = 223.5510 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.369E+016  hours   (1.404E+015 days)
    Half-Life from Model Lake : 3.675E+017  hours   (1.531E+016 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       5.42e-009       1.15         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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