ChemSpider 2D Image | Marein | C21H22O11

Marein

  • Molecular FormulaC21H22O11
  • Average mass450.393 Da
  • Monoisotopic mass450.116211 Da
  • ChemSpider ID4945457
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2E)-1-(2,3-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
(2E)-3-(3,4-Dihydroxyphenyl)-1-(2,3-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)-2-propen-1-on
(2E)-3-(3,4-Dihydroxyphenyl)-1-(2,3-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)-2-propen-1-one
(2E)-3-(3,4-Dihydroxyphényl)-1-(2,3-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}phényl)-2-propén-1-one
(E)-3-(3,4-Dihydroxyphenyl)-1-(4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-2-propen-1-one
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-, (E)-
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-, (2E)- [ACD/Index Name]
4-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2,3-dihydroxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2,3-dihydroxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2,3-dihydroxyphenyl-β-D-glucopyranoside
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 835.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 293.5±27.8 °C
Index of Refraction: 1.751
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.77
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.02
Polar Surface Area: 197 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 93.2±3.0 dyne/cm
Molar Volume: 270.6±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-022  (Modified Grain method)
    Subcooled liquid VP: 5.45E-019 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):  8893
       log Kow used: -0.23 (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
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -30.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4227
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7532
   Biowin6 (MITI Non-Linear Model):   0.1174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8179
 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):  7.27E-017 Pa (5.45E-019 mm Hg)
  Log Koa (Koawin est  ): 30.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+010 
       Octanol/air (Koa) model:  4.84E+017 
   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 = 282.3358 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.9958 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.276 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.022 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  299.4
      Log Koc:  2.476 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+029  hours   (7.092E+027 days)
    Half-Life from Model Lake : 1.857E+030  hours   (7.737E+028 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       7.04e-013       0.879        1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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