ChemSpider 2D Image | 4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2,3,4-tri-O-acetyl-beta-D-xylopyranoside | C23H24O10

4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2,3,4-tri-O-acetyl-β-D-xylopyranoside

  • Molecular FormulaC23H24O10
  • Average mass460.431 Da
  • Monoisotopic mass460.136932 Da
  • ChemSpider ID17467124

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,3,4-Tri-O-acétyl-β-D-xylopyranoside de 4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yle [French] [ACD/IUPAC Name]
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 2,3,4-tri-O-acetyl-β-D-xylopyranoside [ACD/IUPAC Name]
4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-2,3,4-tri-O-acetyl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-[(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)oxy]- [ACD/Index Name]
(2S,4S,3R,5R)-4,5-diacetyloxy-2-(4-oxo(1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy))-2H-3,4,5,6-tetrahydropyran-3-yl acetate
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]oxan-3-yl] acetate
956969-75-8 [RN]
Acetic acid 4,5-diacetoxy-2-(4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-tetrahydro-pyran-3-yl ester

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 594.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 256.7±30.2 °C
    Index of Refraction: 1.579
    Molar Refractivity: 109.6±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.19
    ACD/KOC (pH 5.5): 817.00
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.19
    ACD/KOC (pH 7.4): 817.00
    Polar Surface Area: 124 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 57.3±5.0 dyne/cm
    Molar Volume: 329.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-009 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):  136.5
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.122E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -12.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5303
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7252  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8687
   Biowin6 (MITI Non-Linear Model):   0.3488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2275
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 14.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  24.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.0186 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.925 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4171
      Log Koc:  3.620 

 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 = 0.176 (BCF = 1.501)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.728E+011  hours   (1.553E+010 days)
    Half-Life from Model Lake : 4.067E+012  hours   (1.695E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.49e-005       0.399        1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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