ChemSpider 2D Image | 2-(2-Cyclohexylethoxy)adenosine | C18H27N5O5

2-(2-Cyclohexylethoxy)adenosine

  • Molecular FormulaC18H27N5O5
  • Average mass393.438 Da
  • Monoisotopic mass393.201233 Da
  • ChemSpider ID116183

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-(2-Cyclohexylethoxy)adenosin [German] [ACD/IUPAC Name]
2-(2-Cyclohexylethoxy)adenosine [ACD/IUPAC Name]
2-(2-Cyclohexyléthoxy)adénosine [French] [ACD/IUPAC Name]
Adenosine, 2-(2-cyclohexylethoxy)- [ACD/Index Name]
(2R,3R,4S,5R)-2-(6-amino-2-(2-cyclohexylethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(6-Amino-2-(2-cyclohexylethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
131933-18-1 [RN]
CHEMBL387354
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL387354/

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

Sha 91 [DBID]
Wrc 0013 [DBID]
Wrc-0013 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 719.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 388.7±35.7 °C
Index of Refraction: 1.751
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 53.97
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.22
Polar Surface Area: 149 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 73.0±7.0 dyne/cm
Molar Volume: 234.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-019  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  12.41
       log Kow used: 2.85 (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 :   1.92E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -20.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5872
   Biowin2 (Non-Linear Model)     :   0.0901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3814
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4570
 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):  2.77E-014 Pa (2.08E-016 mm Hg)
  Log Koa (Koawin est  ): 22.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+008 
       Octanol/air (Koa) model:  2.21E+010 
   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 = 260.0678 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.612 Min
   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 = 0.844 (BCF = 6.976)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.049E+018  hours   (2.52E+017 days)
    Half-Life from Model Lake : 6.599E+019  hours   (2.749E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.29e-005       0.987        1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement