ChemSpider 2D Image | 2',5'-Dideoxy-5'-{hydroxy[2-(methylsulfanyl)ethyl]amino}adenosine | C13H20N6O3S

2',5'-Dideoxy-5'-{hydroxy[2-(methylsulfanyl)ethyl]amino}adenosine

  • Molecular FormulaC13H20N6O3S
  • Average mass340.401 Da
  • Monoisotopic mass340.131744 Da
  • ChemSpider ID118858

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2',5'-Dideoxy-5'-{hydroxy[2-(methylsulfanyl)ethyl]amino}adenosine [ACD/IUPAC Name]
2',5'-Didesoxy-5'-{hydroxy[2-(methylsulfanyl)ethyl]amino}adenosin [German] [ACD/IUPAC Name]
2',5'-Didésoxy-5'-{hydroxy[2-(méthylsulfanyl)éthyl]amino}adénosine [French] [ACD/IUPAC Name]
Adenosine, 2',5'-dideoxy-5'-[hydroxy[2-(methylthio)ethyl]amino]- [ACD/Index Name]
(12-(Aminooxy)ethyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium
84981-49-7 [RN]
Damteh
S-(5'-Deoxy-5'-adenosyl)methylthioethylhydroxylamine
S-(5'-Deoxyadenosyl-5')-S-methylthioethylhydroxylamine

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

Density: 1.7±0.1 g/cm3
Boiling Point: 681.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 366.1±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.08
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.80
Polar Surface Area: 148 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 75.0±7.0 dyne/cm
Molar Volume: 203.6±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-018  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  6958
       log Kow used: -1.53 (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 :   5.33E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.838E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -25.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1631
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0735
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2397
 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):  6.28E-013 Pa (4.71E-015 mm Hg)
  Log Koa (Koawin est  ): 24.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+006 
       Octanol/air (Koa) model:  3.33E+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 = 327.4825 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.516 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    :  36.45
      Log Koc:  1.562 

 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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+024  hours   (8.444E+022 days)
    Half-Life from Model Lake : 2.211E+025  hours   (9.212E+023 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       2.69e-012       0.784        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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