ChemSpider 2D Image | 2'-Deoxy-5-ethynyluridine | C11H12N2O5

2'-Deoxy-5-ethynyluridine

  • Molecular FormulaC11H12N2O5
  • Average mass252.223 Da
  • Monoisotopic mass252.074615 Da
  • ChemSpider ID414657

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2'-deoxy-5-ethynyl-uridine
2'-Deoxy-5-ethynyluridine [ACD/IUPAC Name]
2'-Desoxy-5-ethinyluridin [German] [ACD/IUPAC Name]
2'-Désoxy-5-éthynyluridine [French] [ACD/IUPAC Name]
5-ethynyl-2'-deoxyuridine
5-Ethynyl-2'-deoxy-uridine (5-EdU)
5-Ethynyl-2'-deoxyuridine, (EdU)
61135-33-9 [RN]
MFCD01675687 [MDL number]
Uridine, 2'-deoxy-5-ethynyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS072372 [DBID]
AIDS-072372 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 58.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.44
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.24
    ACD/LogD (pH 7.4): -1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.35
    Polar Surface Area: 99 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 81.4±5.0 dyne/cm
    Molar Volume: 162.5±5.0 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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 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):  6917
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0705e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.614E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -16.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5976
   Biowin2 (Non-Linear Model)     :   0.1459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9530  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.0725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7952
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 15.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  299 
   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 =  93.1062 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 Days (at 7E11 mol/cm3)
   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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.842E+014  hours   (1.601E+013 days)
    Half-Life from Model Lake : 4.192E+015  hours   (1.747E+014 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       3.76e-005       2.71         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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