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ChemSpider 2D Image | 5'-O-[{[(2S)-2-Amino-4-(methylsulfanyl)butanoyl]oxy}(hydroxy)phosphoryl]adenosine | C15H23N6O8PS

5'-O-[{[(2S)-2-Amino-4-(methylsulfanyl)butanoyl]oxy}(hydroxy)phosphoryl]adenosine

  • Molecular FormulaC15H23N6O8PS
  • Average mass478.417 Da
  • Monoisotopic mass478.103577 Da
  • ChemSpider ID8847649
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methoxy-Hydroxy-Phosphoryl] (2s)-2-Azanyl-4-Methylsulfanyl-Butanoate
5'-O-[{[(2S)-2-Amino-4-(methylsulfanyl)butanoyl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[(2S)-2-Amino-4-(methylsulfanyl)butanoyl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[(2S)-2-Amino-4-(méthylsulfanyl)butanoyl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[(2S)-2-amino-4-(methylthio)-1-oxobutoxy]hydroxyphosphinyl]- [ACD/Index Name]
ME8

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

Density: 1.9±0.1 g/cm3
Boiling Point: 804.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 440.3±37.1 °C
Index of Refraction: 1.784
Molar Refractivity: 103.9±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -4.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 253 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 98.3±7.0 dyne/cm
Molar Volume: 246.8±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) =  -3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  1.959e+005
       log Kow used: -3.05 (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:
       Aliphatic Amines
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.620E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (KowWin est)
  Log Kaw used:  -31.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4100
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3476
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5433
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 28.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.11E+016 
   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 = 298.9078 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.764 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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]:
  Total Kb for pH > 8 at 25 deg C :  7.929E+002  L/mol-sec
  Kb Half-Life at pH 8:      14.569  minutes
  Kb Half-Life at pH 7:       2.428  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.062E+030  hours   (2.109E+029 days)
    Half-Life from Model Lake : 5.522E+031  hours   (2.301E+030 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       3.51e-023       0.859        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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