ChemSpider 2D Image | 1-(3-Azido-3-deoxy-alpha-D-ribofuranosyl)-5-(2-carboxyethyl)-2,4(1H,3H)-pyrimidinedione | C12H15N5O7

1-(3-Azido-3-deoxy-α-D-ribofuranosyl)-5-(2-carboxyethyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC12H15N5O7
  • Average mass341.277 Da
  • Monoisotopic mass341.097137 Da
  • ChemSpider ID115830

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(3-Azido-3-deoxy-α-D-ribofuranosyl)-5-(2-carboxyethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(3-Azido-3-desoxy-α-D-ribofuranosyl)-5-(2-carboxyethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-(3-Azido-3-désoxy-α-D-ribofuranosyl)-5-(2-carboxyéthyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-(3-azido-3-deoxy-α-D-ribofuranosyl)-5-(2-carboxyethyl)- [ACD/Index Name]
1-(3-Azido-3-deoxy-β-D-ribofuranosyl)-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinepropanoic acid
128439-97-4 [RN]
5-Pyrimidinepropanoic acid, 1-(3-azido-3-deoxy-β-D-ribofuranosyl)-1,2,3,4-tetrahydro-2,4-dioxo-
BW A1183U
BW-A1183U

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 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) =  -7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  834.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-026  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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: -7.57 (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:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.57  (KowWin est)
  Log Kaw used:  -29.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.0830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9886  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3937
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7557
 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):  5.76E-020 Pa (4.32E-022 mm Hg)
  Log Koa (Koawin est  ): 21.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+013 
       Octanol/air (Koa) model:  1.29E+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 =  85.1860 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 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: -7.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.666E+027  hours   (3.611E+026 days)
    Half-Life from Model Lake : 9.453E+028  hours   (3.939E+027 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       1.93e-008       2.68         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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