ChemSpider 2D Image | 3-beta-D-Ribofuranosylthieno(2,3-d)pyrimidin-4(3H)-one | C11H12N2O5S

3-β-D-Ribofuranosylthieno(2,3-d)pyrimidin-4(3H)-one

  • Molecular FormulaC11H12N2O5S
  • Average mass284.288 Da
  • Monoisotopic mass284.046692 Da
  • ChemSpider ID90572

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-(β-D-Ribofuranosyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-(β-D-Ribofuranosyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(β-D-Ribofuranosyl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
3-β-D-Ribofuranosylthieno(2,3-d)pyrimidin-4(3H)-one
Thieno(2,3-d)pyrimidin-4(3H)-one, 3-β-D-ribofuranosyl-
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-β-D-ribofuranosyl- [ACD/Index Name]
3-Rtpo
3β-D-Ribofuranosylthieno(2,3-d)pyrimidin-4(3H)-one
3-β-ribofuranosylthieno(2,3-d)pyrimidin-4-one
94644-73-2 [RN]
More...

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

NSC 268231 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 594.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.3±32.9 °C
Index of Refraction: 1.820
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.91
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.91
Polar Surface Area: 131 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 88.7±7.0 dyne/cm
Molar Volume: 149.8±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  1.009e+004
       log Kow used: -1.33 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.858E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -14.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9512
   Biowin2 (Non-Linear Model)     :   0.8302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9880  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6019
   Biowin6 (MITI Non-Linear Model):   0.1140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4854
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.47E-009 Pa (1.85E-011 mm Hg)
  Log Koa (Koawin est  ): 13.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  6.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4716 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.184E+013  hours   (9.1E+011 days)
    Half-Life from Model Lake : 2.383E+014  hours   (9.927E+012 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       7.18e-005       1.58         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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