ChemSpider 2D Image | MFCD20260926 | C19H20O10

MFCD20260926

  • Molecular FormulaC19H20O10
  • Average mass408.356 Da
  • Monoisotopic mass408.105652 Da
  • ChemSpider ID160291

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phényl]-D-glucitol [French] [ACD/IUPAC Name]
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol
(3-β-D-Glucopyranosyl-2,4,6-trihydroxyphenyl)(4-hydroxyphenyl)methanone
104669-02-5 [RN]
D-Glucitol, 1,5-anhydro-1-C-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-, (1S)- [ACD/Index Name]
Iriflophenone 3-C-β-D-glucoside
MFCD20260926
(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5659115 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 669.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.4±3.0 kJ/mol
    Flash Point: 239.9±25.0 °C
    Index of Refraction: 1.734
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.00
    ACD/KOC (pH 5.5): 91.94
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.88
    Polar Surface Area: 188 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 95.2±3.0 dyne/cm
    Molar Volume: 243.0±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-020  (Modified Grain method)
    Subcooled liquid VP: 1.23E-017 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):  6281
       log Kow used: 0.25 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.496E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -25.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3108
   Biowin2 (Non-Linear Model)     :   0.8074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6485
   Biowin6 (MITI Non-Linear Model):   0.1428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7806
 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):  1.64E-015 Pa (1.23E-017 mm Hg)
  Log Koa (Koawin est  ): 25.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+009 
       Octanol/air (Koa) model:  7.41E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.4181 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.691 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  218.6
      Log Koc:  2.340 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.216E+023  hours   (3.423E+022 days)
    Half-Life from Model Lake : 8.963E+024  hours   (3.735E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.43e-009       0.956        1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

    Click to predict properties on the Chemicalize site


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