ChemSpider 2D Image | Isomangiferin | C19H18O11

Isomangiferin

  • Molecular FormulaC19H18O11
  • Average mass422.340 Da
  • Monoisotopic mass422.084900 Da
  • ChemSpider ID4477132

  • 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-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(1,3,6,7-tétrahydroxy-9-oxo-9H-xanthén-4-yl)-D-glucitol [French] [ACD/IUPAC Name]
24699-16-9 [RN]
9H-Xanthen-9-one, 4-β-D-glucopyranosyl-1,3,6,7-tetrahydroxy-
D-Glucitol, 1,5-anhydro-1-C-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-, (1S)- [ACD/Index Name]
Isomangiferin
[24699-16-9] [RN]
1,3,6,7-tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one
1,3,6,7-TETRAHYDROXY-4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-9H-XANTHEN-9-ONE
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 798.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 288.2±26.4 °C
Index of Refraction: 1.789
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 35.52
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 119.9±3.0 dyne/cm
Molar Volume: 229.1±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) =  -2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-023  (Modified Grain method)
    Subcooled liquid VP: 1.26E-019 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):  8.131e+005
       log Kow used: -2.32 (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
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.32  (KowWin est)
  Log Kaw used:  -24.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5219
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2491  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9996
   Biowin6 (MITI Non-Linear Model):   0.3623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2818
 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):  1.68E-017 Pa (1.26E-019 mm Hg)
  Log Koa (Koawin est  ): 22.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+011 
       Octanol/air (Koa) model:  8.65E+009 
   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 = 419.7096 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.349 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   316.075012 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.221 Min
   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    :  29.46
      Log Koc:  1.469 

 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: -2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.624E+023  hours   (1.51E+022 days)
    Half-Life from Model Lake : 3.954E+024  hours   (1.647E+023 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       1.47e-006       0.0762       1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement