ChemSpider 2D Image | 6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl beta-D-xylopyranoside | C18H20O7

6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl β-D-xylopyranoside

  • Molecular FormulaC18H20O7
  • Average mass348.347 Da
  • Monoisotopic mass348.120911 Da
  • ChemSpider ID6320555

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl β-D-xylopyranoside [ACD/IUPAC Name]
6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-6-methyl-7-(β-D-xylopyranosyloxy)- [ACD/Index Name]
β-D-Xylopyranoside de 6-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yle [French] [ACD/IUPAC Name]
6-Methyl-7-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
6-methyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-((2S,4S,3R,5R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2-yloxy))-6-methyl-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
957023-77-7 [RN]

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

ZINC06623669 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 616.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 227.0±25.0 °C
    Index of Refraction: 1.658
    Molar Refractivity: 85.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.43
    ACD/KOC (pH 5.5): 146.24
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.43
    ACD/KOC (pH 7.4): 146.23
    Polar Surface Area: 105 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 73.7±5.0 dyne/cm
    Molar Volume: 232.0±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-015  (Modified Grain method)
    Subcooled liquid VP: 8.15E-013 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):  1872
       log Kow used: 0.62 (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
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -12.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5374
   Biowin2 (Non-Linear Model)     :   0.2036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6473
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3429
 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):  1.09E-010 Pa (8.15E-013 mm Hg)
  Log Koa (Koawin est  ): 12.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+004 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.9252 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.874 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.547501 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.255 Min
   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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.721E+010  hours   (2.384E+009 days)
    Half-Life from Model Lake : 6.241E+011  hours   (2.601E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0342          0.275        1000       
   Water     44.8            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 370 hr

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