ChemSpider 2D Image | Rosarin | C20H28O10

Rosarin

  • Molecular FormulaC20H28O10
  • Average mass428.430 Da
  • Monoisotopic mass428.168243 Da
  • ChemSpider ID8495834
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2E)-3-Phenyl-2-propen-1-yl 6-O-a-L-arabinofuranosyl-β-D-glucopyranoside
(2E)-3-Phenyl-2-propen-1-yl 6-O-α-L-arabinofuranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-yl-6-O-α-L-arabinofuranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2E)-3-Phenylprop-2-en-1-yl 6-O-α-L-arabinofuranosyl-β-D-glucopyranoside
(2R,3S,4S,5R,6R)-2-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}oxane-3,4,5-triol
6-O-α-L-Arabinofuranosyl-β-D-glucopyranoside de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
84954-93-8 [RN]
MFCD04039808
PQA54L0KFI
Rosarin [Wiki]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 730.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.0±3.0 kJ/mol
    Flash Point: 395.8±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 103.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.72
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.72
    Polar Surface Area: 158 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 77.9±5.0 dyne/cm
    Molar Volume: 288.9±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) =  -2.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  633.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  275.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-018  (Modified Grain method)
        Subcooled liquid VP: 6.1E-016 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):  1.191e+005
           log Kow used: -2.07 (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:
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.73E-022  atm-m3/mole
       Group Method:   1.23E-039  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.065E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.07  (KowWin est)
      Log Kaw used:  -20.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.080
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2346
       Biowin2 (Non-Linear Model)     :   0.0003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9722  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7240
       Biowin6 (MITI Non-Linear Model):   0.0303
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6307
     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):  8.13E-014 Pa (6.1E-016 mm Hg)
      Log Koa (Koawin est  ): 18.080
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.69E+007 
           Octanol/air (Koa) model:  2.95E+005 
       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 = 163.4509 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 171.0509 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       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: -2.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.005E+018  hours   (2.919E+017 days)
        Half-Life from Model Lake : 7.642E+019  hours   (3.184E+018 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       1.15e-005       1.13         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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