ChemSpider 2D Image | 2-(Propylsulfanyl)adenosine | C13H19N5O4S

2-(Propylsulfanyl)adenosine

  • Molecular FormulaC13H19N5O4S
  • Average mass341.386 Da
  • Monoisotopic mass341.115784 Da
  • ChemSpider ID8982472

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-(Propylsulfanyl)adenosin [German] [ACD/IUPAC Name]
2-(Propylsulfanyl)adenosine [ACD/IUPAC Name]
2-(Propylsulfanyl)adénosine [French] [ACD/IUPAC Name]
Adenosine, 2-(propylthio)- [ACD/Index Name]
(2R,3R,4S,5R)-2-(6-Amino-2-(propylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(6-amino-2-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-[6-amino-2-(propylsulfanyl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
2-(n-propylthio)adenosine
31528-53-7 [RN]
MFCD20272861 [MDL number]
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 727.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±3.0 kJ/mol
    Flash Point: 393.6±35.7 °C
    Index of Refraction: 1.802
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 2.15
    ACD/KOC (pH 5.5): 60.12
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 2.15
    ACD/KOC (pH 7.4): 60.19
    Polar Surface Area: 165 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 81.3±7.0 dyne/cm
    Molar Volume: 190.1±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-017  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  1613
       log Kow used: 0.75 (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 :   2.22E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.066E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -20.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4801
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7810  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2304
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7601
 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):  7.6E-013 Pa (5.7E-015 mm Hg)
  Log Koa (Koawin est  ): 20.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+006 
       Octanol/air (Koa) model:  1.52E+008 
   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 = 248.6407 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+018  hours   (2.03E+017 days)
    Half-Life from Model Lake : 5.316E+019  hours   (2.215E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.42e-006       1.03         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

    Click to predict properties on the Chemicalize site


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