ChemSpider 2D Image | Cynanoneside B | C14H18O8

Cynanoneside B

  • Molecular FormulaC14H18O8
  • Average mass314.288 Da
  • Monoisotopic mass314.100159 Da
  • ChemSpider ID113276

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-(2-(β-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanone
2-Acetyl-5-hydroxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
2-Acetyl-5-hydroxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Cynanoneside B
Ethanone, 1-(2-(β-D-glucopyranosyloxy)-4-hydroxyphenyl)-
Ethanone, 1-[2-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]- [ACD/Index Name]
β-D-Glucopyranoside de 2-acétyl-5-hydroxyphényle [French] [ACD/IUPAC Name]
149561-88-6 [RN]
2-O-Glucosyl-4-hydroxyacetophenone
Bungeiside B
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 634.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 239.9±25.0 °C
Index of Refraction: 1.634
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.56
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.16
Polar Surface Area: 137 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 206.5±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-014  (Modified Grain method)
    Subcooled liquid VP: 4.96E-012 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):  4.927e+005
       log Kow used: -1.30 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-022  atm-m3/mole
   Group Method:   4.88E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -20.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1400
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9370
   Biowin6 (MITI Non-Linear Model):   0.5420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8341
 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):  6.61E-010 Pa (4.96E-012 mm Hg)
  Log Koa (Koawin est  ): 18.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E+003 
       Octanol/air (Koa) model:  1.38E+006 
   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 = 262.2778 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.362 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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]:
    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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.761E+018  hours   (1.984E+017 days)
    Half-Life from Model Lake : 5.194E+019  hours   (2.164E+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       1.34e-009       0.979        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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