ChemSpider 2D Image | 2, 2' -Anhydro-1-(b-D-arabinofuranosyl) uracil | C9H10N2O5

2, 2' -Anhydro-1-(b-D-arabinofuranosyl) uracil

  • Molecular FormulaC9H10N2O5
  • Average mass226.186 Da
  • Monoisotopic mass226.058975 Da
  • ChemSpider ID89386

More details:






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

2, 2' -Anhydro-1-(b-D-arabinofuranosyl) uracil
223-107-6 [EINECS]
3-Hydroxy-2-(hydroxymethyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-6-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-(hydroxymethyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-6-one [ACD/IUPAC Name]
3-Hydroxy-2-(hydroxyméthyl)-2,3,3a,9a-tétrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-6-one [French] [ACD/IUPAC Name]
6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- [ACD/Index Name]
(2R-(2α,3β,3Aβ,9aβ))-2,3,3a,9a-tetrahydro-3-hydroxy-(hydroxymethyl)-6H-furo(2',3':4,5)oxazolo(3,2-a)pyrimidin-6-one
[2R-(2α,3β,3aβ,9aβ)]-2,3,3a,9a-tetrahydro-3-hydroxy-(hydroxymethyl)-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one
1-β-D-(O2,2-Cyclo-arabino-furanosyl)uracil
2, 2'-Anhydro-1-(b-D-arabinofuranosyl) uracil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00489484 [DBID]
NSC 157148 [DBID]
NSC157148 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 456.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 229.8±31.5 °C
Index of Refraction: 1.816
Molar Refractivity: 48.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.40
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
Polar Surface Area: 92 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 90.7±7.0 dyne/cm
Molar Volume: 112.3±7.0 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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-010  (Modified Grain method)
    Subcooled liquid VP: 3.21E-008 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):  2.774e+005
       log Kow used: -1.10 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -17.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6100
   Biowin2 (Non-Linear Model)     :   0.1983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4745
   Biowin6 (MITI Non-Linear Model):   0.1058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8811
 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):  4.28E-006 Pa (3.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  2.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8822 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 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): 0.972 (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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+015  hours   (1.79E+014 days)
    Half-Life from Model Lake : 4.686E+016  hours   (1.952E+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       1.63e-010       2.58         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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