ChemSpider 2D Image | Ranunculin | C11H16O8

Ranunculin

  • Molecular FormulaC11H16O8
  • Average mass276.240 Da
  • Monoisotopic mass276.084503 Da
  • ChemSpider ID390250
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(S)-5-((β-D-Glucopyranosyloxy)methyl)furan-2(5H)-one
[(2S)-5-Oxo-2,5-dihydro-2-furanyl]methyl β-D-glucopyranoside [ACD/IUPAC Name]
[(2S)-5-Oxo-2,5-dihydro-2-furanyl]methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(β-D-glucopyranosyloxy)methyl]-, (5S)- [ACD/Index Name]
211-421-6 [EINECS]
644-69-9 [RN]
Ranunculin [Wiki]
β-D-Glucopyranoside de [(2S)-5-oxo-2,5-dihydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
(S)-5-[(β-D-glucopyranosyloxy)methyl]furan-2(5H)-one

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

C08512 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 229.4±23.6 °C
Index of Refraction: 1.601
Molar Refractivity: 60.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.74
ACD/LogD (pH 5.5): -2.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 77.5±5.0 dyne/cm
Molar Volume: 175.7±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) =  -3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-013  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  1e+006
       log Kow used: -3.44 (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:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.44  (KowWin est)
  Log Kaw used:  -15.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7304
   Biowin2 (Non-Linear Model)     :   0.6852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3515  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0674
   Biowin6 (MITI Non-Linear Model):   0.7188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1661
 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):  7.67E-009 Pa (5.75E-011 mm Hg)
  Log Koa (Koawin est  ): 11.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  391 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7671 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 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: -3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.208E+013  hours   (3.003E+012 days)
    Half-Life from Model Lake : 7.864E+014  hours   (3.276E+013 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       9.41e-006       2.75         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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