ChemSpider 2D Image | 2-(1-Octyn-1-yl)adenosine | C18H25N5O4

2-(1-Octyn-1-yl)adenosine

  • Molecular FormulaC18H25N5O4
  • Average mass375.422 Da
  • Monoisotopic mass375.190643 Da
  • ChemSpider ID128972
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-(1-Octin-1-yl)adenosin [German] [ACD/IUPAC Name]
2-(1-Octyn-1-yl)adenosine [ACD/IUPAC Name]
2-(1-Octyn-1-yl)adénosine [French] [ACD/IUPAC Name]
90596-75-1 [RN]
Adenosine, 2-(1-octyn-1-yl)- [ACD/Index Name]
(2R,3R,4S,5R)-2-[6-AMINO-2-(OCT-1-YN-1-YL)PURIN-9-YL]-5-(HYDROXYMETHYL)OXOLANE-3,4-DIOL
10.1021/jm00081a001
2-(1-Octynyl)adenosine
2-O-Ado
2-Octynyladenosine
More...

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

YT 146 [DBID]
YT-146 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 708.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.2±35.7 °C
Index of Refraction: 1.679
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.35
ACD/KOC (pH 5.5): 185.32
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.36
ACD/KOC (pH 7.4): 185.51
Polar Surface Area: 140 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 255.9±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-019  (Modified Grain method)
    Subcooled liquid VP: 4.19E-016 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):  105.5
       log Kow used: 1.89 (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 :   6.74E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.221E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -20.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5723
   Biowin2 (Non-Linear Model)     :   0.0786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0041  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8454  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5203
 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):  5.59E-014 Pa (4.19E-016 mm Hg)
  Log Koa (Koawin est  ): 22.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+007 
       Octanol/air (Koa) model:  6.92E+009 
   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 = 245.7290 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  21.67
      Log Koc:  1.336 

 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 = 0.105 (BCF = 1.275)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+019  hours   (7.013E+017 days)
    Half-Life from Model Lake : 1.836E+020  hours   (7.651E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       5.51e-006       1.04         1000       
   Water     24.1            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 697 hr




                    

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