ChemSpider 2D Image | N-Benzoyl-5'-O-benzyl-2'-deoxyadenosine | C24H23N5O4

N-Benzoyl-5'-O-benzyl-2'-deoxyadenosine

  • Molecular FormulaC24H23N5O4
  • Average mass445.470 Da
  • Monoisotopic mass445.175018 Da
  • ChemSpider ID115985
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Adenosine, N-benzoyl-2'-deoxy-5'-O-(phenylmethyl)- [ACD/Index Name]
N-Benzoyl-5'-O-benzyl-2'-deoxyadenosine [ACD/IUPAC Name]
N-Benzoyl-5'-O-benzyl-2'-desoxyadenosin [German] [ACD/IUPAC Name]
N-Benzoyl-5'-O-benzyl-2'-désoxyadénosine [French] [ACD/IUPAC Name]
130359-85-2 [RN]
6-N-Benzoyl-5'-O-benzyl-2'-deoxyadenosine
BB-Deoxyadenosine
N-(9-((2R,4S,5R)-5-((Benzyloxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.44
ACD/KOC (pH 5.5): 548.25
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 21.97
ACD/KOC (pH 7.4): 253.92
Polar Surface Area: 111 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 313.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-020  (Modified Grain method)
    Subcooled liquid VP: 3.12E-017 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):  12.18
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.759E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -23.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4658
   Biowin2 (Non-Linear Model)     :   0.0590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1731
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8053
 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):  4.16E-015 Pa (3.12E-017 mm Hg)
  Log Koa (Koawin est  ): 26.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+008 
       Octanol/air (Koa) model:  3.59E+013 
   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 = 247.7206 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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    :  112.8
      Log Koc:  2.052 

 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 = 1.208 (BCF = 16.14)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.447E+022  hours   (1.02E+021 days)
    Half-Life from Model Lake : 2.669E+023  hours   (1.112E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.95e-008       1.04         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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