ChemSpider 2D Image | N-(2-Aminoethyl)-2'-C-methyladenosine | C13H20N6O4

N-(2-Aminoethyl)-2'-C-methyladenosine

  • Molecular FormulaC13H20N6O4
  • Average mass324.336 Da
  • Monoisotopic mass324.154602 Da
  • ChemSpider ID4437905

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Adenosine, N-(2-aminoethyl)-2'-C-methyl- [ACD/Index Name]
N-(2-Aminoethyl)-2'-C-methyladenosin [German] [ACD/IUPAC Name]
N-(2-Aminoethyl)-2'-C-methyladenosine [ACD/IUPAC Name]
N-(2-Aminoéthyl)-2'-C-méthyladénosine [French] [ACD/IUPAC Name]
2-[6-(2-Amino-ethylamino)-purin-9-yl]-5-hydroxymethyl-3-methyl-tetrahydro-furan-3,4-diol

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

AIDS224225 [DBID]
AIDS-224225 [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: 679.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 364.8±34.3 °C
Index of Refraction: 1.771
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -3.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 80.4±7.0 dyne/cm
Molar Volume: 185.6±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) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-016  (Modified Grain method)
    Subcooled liquid VP: 8.67E-014 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):  6.367e+004
       log Kow used: -1.36 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -23.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2994
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2166
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3355
 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):  1.16E-011 Pa (8.67E-014 mm Hg)
  Log Koa (Koawin est  ): 22.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+005 
       Octanol/air (Koa) model:  5.92E+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 = 307.8757 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.014 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+022  hours   (9.917E+020 days)
    Half-Life from Model Lake : 2.597E+023  hours   (1.082E+022 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       1.05e-011       0.834        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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