ChemSpider 2D Image | Callistephin | C21H21O10

Callistephin

  • Molecular FormulaC21H21O10
  • Average mass433.385 Da
  • Monoisotopic mass433.112915 Da
  • ChemSpider ID391782
  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-chromeniumyl β-D-glucopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-chromeniumyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Callistephin [Wiki]
Pelargonidin 3-O-glucoside
pelargonidin 3-O-β-D-glucopyranoside
pelargonidin 3-O-β-D-glucoside
pelargonidin-3-O-glucoside
β-D-Glucopyranoside de 5,7-dihydroxy-2-(4-hydroxyphényl)-3-chroméniumyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-3-yl [ACD/Index Name]
More...

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

C12137 [DBID]
CHEBI:16307 [DBID]
CHEBI:31967 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 173 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-020  (Modified Grain method)
    Subcooled liquid VP: 4.64E-017 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):  7560
       log Kow used: -0.02 (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 Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8288
   Biowin2 (Non-Linear Model)     :   0.0569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4301
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6719
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.19E-015 Pa (4.64E-017 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.4258 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.513 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  820.2
      Log Koc:  2.914 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-024 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.078E+020  hours   (1.282E+019 days)
    Half-Life from Model Lake : 3.358E+021  hours   (1.399E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.78e-006       0.542        1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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