ChemSpider 2D Image | 2'-Deoxy-3',5'-di-O-propionyluridine | C15H20N2O7

2'-Deoxy-3',5'-di-O-propionyluridine

  • Molecular FormulaC15H20N2O7
  • Average mass340.328 Da
  • Monoisotopic mass340.127045 Da
  • ChemSpider ID5426096

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2'-Deoxy-3',5'-di-O-propionyluridine [ACD/IUPAC Name]
2'-Desoxy-3',5'-di-O-propionyluridin [German] [ACD/IUPAC Name]
2'-Désoxy-3',5'-di-O-propionyluridine [French] [ACD/IUPAC Name]
Uridine, 2'-deoxy-, 3',5'-dipropanoate [ACD/Index Name]
(2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-((propionyloxy)methyl)tetrahydrofuran-3-yl propionate
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
32976-04-8 [RN]

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

ZINC04012710 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.546
    Molar Refractivity: 80.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.62
    ACD/KOC (pH 5.5): 49.07
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.60
    ACD/KOC (pH 7.4): 48.59
    Polar Surface Area: 111 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 254.0±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-009 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):  180.7
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  684.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.544E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5865
   Biowin2 (Non-Linear Model)     :   0.9481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6071
   Biowin6 (MITI Non-Linear Model):   0.2173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6927
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0824 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.481E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.336  days   
  Kb Half-Life at pH 7:     323.359  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+013  hours   (7.8E+011 days)
    Half-Life from Model Lake : 2.042E+014  hours   (8.509E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.49e-007       3.85         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 992 hr

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