ChemSpider 2D Image | 2'-DEOXYPSEUDOURIDINE | C9H12N2O5

2'-DEOXYPSEUDOURIDINE

  • Molecular FormulaC9H12N2O5
  • Average mass228.202 Da
  • Monoisotopic mass228.074615 Da
  • ChemSpider ID8641715

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R)-1,4-Anhydro-2-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-D-erythro-pentitol [ACD/IUPAC Name]
(1R)-1,4-Anhydro-2-desoxy-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-D-erythro-pentitol [German] [ACD/IUPAC Name]
(1R)-1,4-Anhydro-2-désoxy-1-(2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-D-érythro-pentitol [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 5-(2-deoxy-β-d-erythro-pentofuranosyl)-
2'-DEOXYPSEUDOURIDINE
39967-60-7 [RN]
D-erythro-Pentitol, 1,4-anhydro-2-deoxy-1-C-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-, (1R)- [ACD/Index Name]
1,4-Anhydro-2-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)pentitol [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione,5-(2-deoxy-b-D-erythro-pentofuranosyl)-
2'-DEOXYPSEUDO-URIDINE
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.586
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): -1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.86
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.82
    Polar Surface Area: 108 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 151.8±3.0 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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-011 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):  2.406e+004
       log Kow used: -1.40 (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
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -16.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6090
   Biowin2 (Non-Linear Model)     :   0.1938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4696
   Biowin6 (MITI Non-Linear Model):   0.1353
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 15.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  867 
   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 =  52.8027 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.431 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+015  hours   (1.335E+014 days)
    Half-Life from Model Lake : 3.496E+016  hours   (1.457E+015 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       5.87e-007       4.05         1000       
   Water     39              360          1000       
   Soil      60.9            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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