ChemSpider 2D Image | 2'-Deoxy-5-{[(2,2,6,6-tetramethyl-5-oxa-1-azabicyclo[2.1.1]hex-4-yl)amino]methyl}uridine | C18H28N4O6

2'-Deoxy-5-{[(2,2,6,6-tetramethyl-5-oxa-1-azabicyclo[2.1.1]hex-4-yl)amino]methyl}uridine

  • Molecular FormulaC18H28N4O6
  • Average mass396.438 Da
  • Monoisotopic mass396.200897 Da
  • ChemSpider ID116253

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2'-Deoxy-5-{[(2,2,6,6-tetramethyl-5-oxa-1-azabicyclo[2.1.1]hex-4-yl)amino]methyl}uridine [ACD/IUPAC Name]
2'-Desoxy-5-{[(2,2,6,6-tetramethyl-5-oxa-1-azabicyclo[2.1.1]hex-4-yl)amino]methyl}uridin [German] [ACD/IUPAC Name]
2'-Désoxy-5-{[(2,2,6,6-tétraméthyl-5-oxa-1-azabicyclo[2.1.1]hex-4-yl)amino]méthyl}uridine [French] [ACD/IUPAC Name]
958788-12-0 [RN]
Uridine, 2'-deoxy-5-[[(2,2,6,6-tetramethyl-5-oxa-1-azabicyclo[2.1.1]hex-4-yl)amino]methyl]- [ACD/Index Name]
132723-74-1 [RN]
5-(((2,2,5,5-Tetramethyl-1-oxy-3-pyrrolidinyl)amino)methyl)-2'-deoxyuridine
Dumpda

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: 1.638
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.88
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.72
Polar Surface Area: 124 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 274.7±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-019  (Modified Grain method)
    Subcooled liquid VP: 5.45E-016 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):  1217
       log Kow used: 0.50 (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 :   6.33E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -21.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1309
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0224  (months      )
   Biowin4 (Primary Survey Model) :   3.1079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4425
 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):  7.27E-014 Pa (5.45E-016 mm Hg)
  Log Koa (Koawin est  ): 22.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+007 
       Octanol/air (Koa) model:  3E+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 = 160.6156 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+020  hours   (7.673E+018 days)
    Half-Life from Model Lake : 2.009E+021  hours   (8.371E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.4e-007        1.5          1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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