ChemSpider 2D Image | Diffutin | C23H28O10

Diffutin

  • Molecular FormulaC23H28O10
  • Average mass464.462 Da
  • Monoisotopic mass464.168243 Da
  • ChemSpider ID390804
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S)-2-(3,4-Dimethoxyphenyl)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-5-yl β-D-glucopyranoside
(2S)-2-(3,4-Dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2S)-2-(3,4-Dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
89289-91-8 [RN]
Diffutin [Wiki]
β-D-Glucopyranoside de (2S)-2-(3,4-diméthoxyphényl)-7-hydroxy-3,4-dihydro-2H-chromén-5-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-5-yl [ACD/Index Name]
(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl β-D-glucopyranoside
(2S,3R,4S,5S,6R)-2-(((S)-2-(3,4-Dimethoxyphenyl)-7-hydroxychroman-5-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

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

C09636 [DBID]
  • Miscellaneous
    • Chemical Class:

      A flavan glycoside that is (2<stereo>S</stereo>)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranos yloxy group at position 5 respectively. ChEBI CHEBI:4536
      A flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranos; yloxy group at position 5 respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4536
      A flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. ChEBI CHEBI:4536

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

Density: 1.4±0.1 g/cm3
Boiling Point: 732.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 397.1±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 59.19
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 58.48
Polar Surface Area: 147 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 325.0±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-020  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  3108
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2869e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.967E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -16.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5418
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9499  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7101
   Biowin6 (MITI Non-Linear Model):   0.0715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5080
 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):  5.48E-015 Pa (4.11E-017 mm Hg)
  Log Koa (Koawin est  ): 16.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E+008 
       Octanol/air (Koa) model:  3.44E+003 
   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 = 535.8607 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.371 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   131.800003 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.521 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.183E+015  hours   (9.096E+013 days)
    Half-Life from Model Lake : 2.382E+016  hours   (9.923E+014 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       0.019           0.145        1000       
   Water     46.8            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 359 hr




                    

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