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ChemSpider 2D Image | 4'-Deoxyphlorizin | C21H24O9

4'-Deoxyphlorizin

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID8540262
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-Propanone, 1-[2-(β-D-glucopyranosyloxy)-6-hydroxyphenyl]-3-(4-hydroxyphenyl)- [ACD/Index Name]
3-Hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl β-D-glucopyranoside [ACD/IUPAC Name]
3-Hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4319-68-0 [RN]
4'-Deoxyphlorizin
β-D-Glucopyranoside de 3-hydroxy-2-[3-(4-hydroxyphényl)propanoyl]phényle [French] [ACD/IUPAC Name]
4,6'-Dihydroxy-2'-??-D-glucopyranosyloxy-dihydrochalkon

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

Density: 1.5±0.1 g/cm3
Boiling Point: 725.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 255.7±26.4 °C
Index of Refraction: 1.666
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.01
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 32.63
Polar Surface Area: 157 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 282.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-019  (Modified Grain method)
    Subcooled liquid VP: 1.91E-016 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):  822.2
       log Kow used: 1.20 (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 :   3.06E-024  atm-m3/mole
   Group Method:   1.77E-035  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -21.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2600
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8586  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8150  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7117
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5169
 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):  2.55E-014 Pa (1.91E-016 mm Hg)
  Log Koa (Koawin est  ): 23.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+008 
       Octanol/air (Koa) model:  3.11E+010 
   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 = 266.8200 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.863 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    :  109.5
      Log Koc:  2.039 

 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 = -1.267 (BCF = 0.05411)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.923E+020  hours   (1.635E+019 days)
    Half-Life from Model Lake :  4.28E+021  hours   (1.783E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.3e-007        0.962        1000       
   Water     32.7            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr




                    

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