ChemSpider 2D Image | 3'-Azido-2',3'-dideoxy-5-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}uridine | C16H25N7O5

3'-Azido-2',3'-dideoxy-5-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}uridine

  • Molecular FormulaC16H25N7O5
  • Average mass395.414 Da
  • Monoisotopic mass395.191711 Da
  • ChemSpider ID400217

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3'-Azido-2',3'-dideoxy-5-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}uridine [ACD/IUPAC Name]
3'-Azido-2',3'-didesoxy-5-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}uridin [German] [ACD/IUPAC Name]
3'-Azido-2',3'-didésoxy-5-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}uridine [French] [ACD/IUPAC Name]
Uridine, 3'-azido-2',3'-dideoxy-5-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
1-(3-Azido-2,3-dideoxy-α,β-D-erythro-pentofuranosyl)5-(4-(2-hydroxethyl)piperazinomethyl)uracil

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

AIDS004732 [DBID]
AIDS-004732 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.75
Polar Surface Area: 118 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -8.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  853.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-026  (Modified Grain method)
    Subcooled liquid VP: 1E-022 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):  1e+006
       log Kow used: -8.83 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.83  (KowWin est)
  Log Kaw used:  -31.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1184
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1248  (months      )
   Biowin4 (Primary Survey Model) :   2.9489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0174
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1943
 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):  1.33E-020 Pa (1E-022 mm Hg)
  Log Koa (Koawin est  ): 22.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+014 
       Octanol/air (Koa) model:  3.66E+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 = 275.1127 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.993 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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: -8.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.797E+029  hours   (1.999E+028 days)
    Half-Life from Model Lake : 5.233E+030  hours   (2.181E+029 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       8.01e-010       0.898        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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