ChemSpider 2D Image | Adenylthiomethylpentose | C11H15N5O3S

Adenylthiomethylpentose

  • Molecular FormulaC11H15N5O3S
  • Average mass297.333 Da
  • Monoisotopic mass297.089569 Da
  • ChemSpider ID388321
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-β-D-Ribofuranose
2457-80-9 [RN]
5'-Deoxy-5'-Methylthioadenosine
5'-Methylthioadenosine
5-Methylthioadenosine
5'-S-Methyl-5'-thioadenosin [German] [ACD/IUPAC Name]
5'-S-Methyl-5'-thioadenosine [ACD/IUPAC Name]
5'-S-Méthyl-5'-thioadénosine [French] [ACD/IUPAC Name]
5'-S-Methylthioadenosine
7-[Tetrahydro-3,4-dihydroxy-5-(methylmeracptomrthyl)-2-futyl]adenine
More...

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

634Z2VK3UQ [DBID]
AIDS003668 [DBID]
AIDS-003668 [DBID]
C00170 [DBID]
CHEBI:17509 [DBID]
D5011_SIGMA [DBID]
LI7 [DBID]
nchembio860-comp4 [DBID]
NSC 335422 [DBID]
UNII:634Z2VK3UQ [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 642.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 342.5±34.3 °C
Index of Refraction: 1.843
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.67
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.55
Polar Surface Area: 145 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 85.0±7.0 dyne/cm
Molar Volume: 160.6±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-014  (Modified Grain method)
    Subcooled liquid VP: 3.48E-012 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):  3607
       log Kow used: -0.89 (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 :   3.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -20.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3423
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1097
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4799
 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):  4.64E-010 Pa (3.48E-012 mm Hg)
  Log Koa (Koawin est  ): 19.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+003 
       Octanol/air (Koa) model:  2.38E+007 
   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 = 245.9246 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   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]:
    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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.106E+019  hours   (1.294E+018 days)
    Half-Life from Model Lake : 3.389E+020  hours   (1.412E+019 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       1.77e-010       1.04         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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