ChemSpider 2D Image | 5'-S-{1-Amino-8-[(3-aminopropyl)amino]-3-octanyl}-5'-thioadenosine | C21H38N8O3S

5'-S-{1-Amino-8-[(3-aminopropyl)amino]-3-octanyl}-5'-thioadenosine

  • Molecular FormulaC21H38N8O3S
  • Average mass482.643 Da
  • Monoisotopic mass482.278748 Da
  • ChemSpider ID2338820

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

5'-S-{1-Amino-8-[(3-aminopropyl)amino]-3-octanyl}-5'-thioadenosin [German] [ACD/IUPAC Name]
5'-S-{1-Amino-8-[(3-aminopropyl)amino]-3-octanyl}-5'-thioadenosine [ACD/IUPAC Name]
5'-S-{1-Amino-8-[(3-aminopropyl)amino]-3-octanyl}-5'-thioadénosine [French] [ACD/IUPAC Name]
5'-S-{1-amino-8-[(3-aminopropyl)amino]octan-3-yl}-5'-thioadenosine
Adenosine, 5'-S-[1-(2-aminoethyl)-6-[(3-aminopropyl)amino]hexyl]-5'-thio- [ACD/Index Name]
(2S,3S,4R,5R)-2-[({1-amino-8-[(3-aminopropyl)amino]octan-3-yl}sulfanyl)methyl]-5-(6-amino-9H-purin-9-yl)oxolane-3,4-diol
118436-57-0 [RN]
2-[1-(2-Amino-ethyl)-6-(3-amino-propylamino)-hexylsulfanylmethyl]-5-(6-amino-purin-9-yl)-tetrahydro-furan-3,4-diol
Adenosine, 5'-S-(1-(2-aminoethyl)-6-((3-aminopropyl)amino)hexyl)-5'-thio-
Adenosine,5'-S-[1-(2-aminoethyl)-6-[(3-aminopropyl)amino]hexyl]-5'-thio- (9CI)
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 770.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 419.8±35.7 °C
Index of Refraction: 1.705
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -5.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 66.7±7.0 dyne/cm
Molar Volume: 320.3±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-022  (Modified Grain method)
    Subcooled liquid VP: 1.54E-018 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):  1218
       log Kow used: -0.49 (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 :   9.94E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.754E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -31.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7156
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1013
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1854
 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):  2.05E-016 Pa (1.54E-018 mm Hg)
  Log Koa (Koawin est  ): 30.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+010 
       Octanol/air (Koa) model:  1.95E+018 
   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 = 423.9714 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.164 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    :  271.7
      Log Koc:  2.434 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+030  hours   (5.392E+028 days)
    Half-Life from Model Lake : 1.412E+031  hours   (5.882E+029 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       2.08e-014       0.606        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


Advertisement