ChemSpider 2D Image | (1R,2S)-1,5-Bis(3,4-dihydroxyphenyl)-1-hydroxy-4-pentyn-2-yl beta-D-glucopyranoside | C23H26O11

(1R,2S)-1,5-Bis(3,4-dihydroxyphenyl)-1-hydroxy-4-pentyn-2-yl β-D-glucopyranoside

  • Molecular FormulaC23H26O11
  • Average mass478.446 Da
  • Monoisotopic mass478.147522 Da
  • ChemSpider ID8272141

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S)-1,5-Bis(3,4-dihydroxyphenyl)-1-hydroxy-4-pentin-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(1R,2S)-1,5-Bis(3,4-dihydroxyphenyl)-1-hydroxy-4-pentyn-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
β-D-Glucopyranoside de (1R,2S)-1,5-bis(3,4-dihydroxyphényl)-1-hydroxy-4-pentyn-2-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S)-4-(3,4-dihydroxyphenyl)-1-[(R)-(3,4-dihydroxyphenyl)hydroxymethyl]-3-butyn-1-yl [ACD/Index Name]
(1R,2S)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl β-D-glucopyranoside
111518-94-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486800/
Nyasicoside

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

Density: 1.7±0.1 g/cm3
Boiling Point: 876.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 484.0±34.3 °C
Index of Refraction: 1.746
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.48
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.29
Polar Surface Area: 201 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 118.2±5.0 dyne/cm
Molar Volume: 284.6±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-023  (Modified Grain method)
    Subcooled liquid VP: 4.39E-020 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):  5.55e+004
       log Kow used: -1.37 (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
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -32.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0819
   Biowin2 (Non-Linear Model)     :   0.1945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1499  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9440  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5042
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8522
 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):  5.85E-018 Pa (4.39E-020 mm Hg)
  Log Koa (Koawin est  ): 31.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E+011 
       Octanol/air (Koa) model:  2.51E+018 
   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 = 183.5749 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  4221
      Log Koc:  3.625 

 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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+031  hours   (5.231E+029 days)
    Half-Life from Model Lake :  1.37E+032  hours   (5.707E+030 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       1.35e-013       1.4          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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