ChemSpider 2D Image | 3'-Acetamido-2'-O-acetyl-3'-deoxy-5'-O-(2,2-dimethylpropanoyl)-N,N-dimethyladenosine | C21H30N6O6

3'-Acetamido-2'-O-acetyl-3'-deoxy-5'-O-(2,2-dimethylpropanoyl)-N,N-dimethyladenosine

  • Molecular FormulaC21H30N6O6
  • Average mass462.500 Da
  • Monoisotopic mass462.222687 Da
  • ChemSpider ID9266960

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3'-Acetamido-2'-O-acetyl-3'-deoxy-5'-O-(2,2-dimethylpropanoyl)-N,N-dimethyladenosine [ACD/IUPAC Name]
3'-Acetamido-2'-O-acetyl-3'-desoxy-5'-O-(2,2-dimethylpropanoyl)-N,N-dimethyladenosin [German] [ACD/IUPAC Name]
3'-Acétamido-2'-O-acétyl-3'-désoxy-5'-O-(2,2-diméthylpropanoyl)-N,N-diméthyladénosine [French] [ACD/IUPAC Name]
Adenosine, 3'-(acetylamino)-3'-deoxy-N,N-dimethyl-, 2'-acetate 5'-(2,2-dimethylpropanoate) [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.42
ACD/KOC (pH 5.5): 262.14
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.10
ACD/KOC (pH 7.4): 287.36
Polar Surface Area: 138 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 335.8±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-011 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):  17.02
       log Kow used: 2.18 (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:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.366E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -22.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3493
   Biowin2 (Non-Linear Model)     :   0.4790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9277  (months      )
   Biowin4 (Primary Survey Model) :   3.3926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6185
 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):  1.51E-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 24.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  2E+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 = 241.9948 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   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    :  65.11
      Log Koc:  1.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.553E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.414  years  
  Kb Half-Life at pH 7:      14.141  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.980 (BCF = 9.545)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+021  hours   (1.158E+020 days)
    Half-Life from Model Lake : 3.032E+022  hours   (1.263E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       4.51e-013       1.06         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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