ChemSpider 2D Image | (4R)-4-Hydroxy-1-(beta-D-ribofuranosyl)tetrahydro-2(1H)-pyrimidinone | C9H16N2O6

(4R)-4-Hydroxy-1-(β-D-ribofuranosyl)tetrahydro-2(1H)-pyrimidinone

  • Molecular FormulaC9H16N2O6
  • Average mass248.233 Da
  • Monoisotopic mass248.100830 Da
  • ChemSpider ID7822458

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4R)-4-Hydroxy-1-(β-D-ribofuranosyl)tetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
(4R)-4-Hydroxy-1-(β-D-ribofuranosyl)tetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
(4R)-4-Hydroxy-1-(β-D-ribofuranosyl)tétrahydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, tetrahydro-4-hydroxy-1-β-D-ribofuranosyl-, (4R)- [ACD/Index Name]
(4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-4-hydroxy-2-hexahydropyrimidinone
(4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
(4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-hexahydropyrimidin-2-one
(4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-4-hydroxy-hexahydropyrimidin-2-one
1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE
18771-50-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 668.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±6.0 kJ/mol
Flash Point: 358.2±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.62
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.62
Polar Surface Area: 122 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 88.6±3.0 dyne/cm
Molar Volume: 153.0±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) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-013  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  2.764e+005
       log Kow used: -2.77 (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 :   2.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.461E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -15.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9169
   Biowin2 (Non-Linear Model)     :   0.6284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2818  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7707
   Biowin6 (MITI Non-Linear Model):   0.3832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0931
 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):  7.83E-009 Pa (5.87E-011 mm Hg)
  Log Koa (Koawin est  ): 13.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  4.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7478 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.765E+014  hours   (1.569E+013 days)
    Half-Life from Model Lake : 4.107E+015  hours   (1.711E+014 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       1.77e-006       2.34         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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