ChemSpider 2D Image | 2-{[2-(1H-Imidazol-1-yl)ethyl]amino}-N-(2-phenylethyl)adenosine | C23H28N8O4

2-{[2-(1H-Imidazol-1-yl)ethyl]amino}-N-(2-phenylethyl)adenosine

  • Molecular FormulaC23H28N8O4
  • Average mass480.520 Da
  • Monoisotopic mass480.223358 Da
  • ChemSpider ID9180530

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-{[2-(1H-Imidazol-1-yl)ethyl]amino}-N-(2-phenylethyl)adenosin [German] [ACD/IUPAC Name]
2-{[2-(1H-Imidazol-1-yl)ethyl]amino}-N-(2-phenylethyl)adenosine [ACD/IUPAC Name]
2-{[2-(1H-Imidazol-1-yl)éthyl]amino}-N-(2-phényléthyl)adénosine [French] [ACD/IUPAC Name]
Adenosine, 2-[[2-(1H-imidazol-1-yl)ethyl]amino]-N-(2-phenylethyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 895.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.4±3.0 kJ/mol
Flash Point: 495.5±37.1 °C
Index of Refraction: 1.754
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.70
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 7.63
ACD/KOC (pH 7.4): 139.24
Polar Surface Area: 155 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 308.0±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-023  (Modified Grain method)
    Subcooled liquid VP: 5.99E-020 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):  14.81
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4394e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.307E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -23.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3629
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2822
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0792
 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):  7.99E-018 Pa (5.99E-020 mm Hg)
  Log Koa (Koawin est  ): 25.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+011 
       Octanol/air (Koa) model:  7.6E+012 
   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 = 302.8746 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.427 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    :  194.2
      Log Koc:  2.288 

 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 = 0.281 (BCF = 1.91)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+022  hours   (5.142E+020 days)
    Half-Life from Model Lake : 1.346E+023  hours   (5.609E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       3.9e-005        0.847        1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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