ChemSpider 2D Image | Clove 3 | C16H18O9

Clove 3

  • Molecular FormulaC16H18O9
  • Average mass354.309 Da
  • Monoisotopic mass354.095093 Da
  • ChemSpider ID8513657

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-méthyl-4-oxo-4H-chromén-8-yl)-D-glucitol [French] [ACD/IUPAC Name]
152041-16-2 [RN]
Clove 3
D-Glucitol, 1,5-anhydro-1-C-(5,7-dihydroxy-2-methyl-4-oxo-4H-1-benzopyran-8-yl)-, (1S)- [ACD/Index Name]
5,7-DIHYDROXY-2-METHYLCHROMONE-8-C-β-D-GLUCOPYRANOSIDE
8-?-D-Glucopyranosyl-5,7-dihydroxy-2-methyl-4H-1-benzopyran-4-one
Isobiflorin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 645.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 239.8±25.0 °C
Index of Refraction: 1.694
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 33.80
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 157 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 90.8±3.0 dyne/cm
Molar Volume: 213.7±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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-018  (Modified Grain method)
    Subcooled liquid VP: 1.37E-015 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):  6.738e+005
       log Kow used: -2.42 (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 Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -16.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8434
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3362  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8700
   Biowin6 (MITI Non-Linear Model):   0.2314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7229
 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):  1.83E-013 Pa (1.37E-015 mm Hg)
  Log Koa (Koawin est  ): 13.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+007 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.9806 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.492500 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.588 Min
   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: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.483E+014  hours   (2.285E+013 days)
    Half-Life from Model Lake : 5.981E+015  hours   (2.492E+014 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       0.0354          0.301        1000       
   Water     39.7            208          1000       
   Soil      60.2            416          1000       
   Sediment  0.0686          1.87e+003    0          
     Persistence Time: 283 hr

Click to predict properties on the Chemicalize site


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