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Search term: 1-O-sinapoyl-beta-D-glucose (Found by approved synonym)

ChemSpider 2D Image | 1-O-sinapoyl-beta-D-glucose | C17H22O10

1-O-sinapoyl-β-D-glucose

  • Molecular FormulaC17H22O10
  • Average mass386.351 Da
  • Monoisotopic mass386.121307 Da
  • ChemSpider ID4444086
  • 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

1-O-[(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2E)-3-(4-Hydroxy-3,5-diméthoxyphényl)-2-propenoyl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
1-O-b-D-glucopyranosyl sinapate
1-O-sinapoyl-β-D-glucose
β-D-Glucopyranose, 1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl β-D-glucopyranoside
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE
1-<i>O</i&gt;-sinapoyl-&β;-D-glucose
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01175 [DBID]
C03915 [DBID]
CHEBI:16546 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 630.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 226.6±25.0 °C
Index of Refraction: 1.625
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.05
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.98
Polar Surface Area: 155 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 255.0±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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-016  (Modified Grain method)
    Subcooled liquid VP: 7.81E-014 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):  7.802e+004
       log Kow used: -1.55 (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
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-024  atm-m3/mole
   Group Method:   2.94E-031  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -21.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4050
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0569  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1484
   Biowin6 (MITI Non-Linear Model):   0.7271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4447
 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):  1.04E-011 Pa (7.81E-014 mm Hg)
  Log Koa (Koawin est  ): 20.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  3.11E+007 
   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 = 251.6278 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 254.2878 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.505 Hrs (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 =    13.097 Hrs (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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.012E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.283  days   
  Kb Half-Life at pH 7:       2.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+020  hours   (8.815E+018 days)
    Half-Life from Model Lake : 2.308E+021  hours   (9.616E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.41e-009       0.982        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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