ChemSpider 2D Image | 3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-allopyranoside | C21H24O10

3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl β-D-allopyranoside

  • Molecular FormulaC21H24O10
  • Average mass436.409 Da
  • Monoisotopic mass436.136932 Da
  • ChemSpider ID5847
  • 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-allopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)- [ACD/Index Name]
3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl β-D-allopyranoside [ACD/IUPAC Name]
3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
β-D-Allopyranoside de 3,5-dihydroxy-2-[3-(4-hydroxyphényl)propanoyl]phényle [French] [ACD/IUPAC Name]
112318-65-7 [RN]
16055-86-0 [RN]
200-487-1 [EINECS]
52276-56-9 [RN]

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

AI3-19835 [DBID]
AIDS009884 [DBID]
AIDS-009884 [DBID]
C01604 [DBID]
DivK1c_006421 [DBID]
KBio1_001365 [DBID]
KBio2_001771 [DBID]
KBio2_004339 [DBID]
KBio2_006907 [DBID]
KBio3_002174 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 770.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 270.7±26.4 °C
Index of Refraction: 1.686
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 50.62
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.82
Polar Surface Area: 177 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 280.5±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-018  (Modified Grain method)
    MP  (exp database):  110 deg C
    Subcooled liquid VP: 1.19E-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):  1678
       log Kow used: 0.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (22 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-028  atm-m3/mole
   Group Method:   2.18E-039  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.955E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -25.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3682
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8316  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7201
   Biowin6 (MITI Non-Linear Model):   0.1500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6930
 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):  1.59E-015 Pa (1.19E-017 mm Hg)
  Log Koa (Koawin est  ): 26.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+009 
       Octanol/air (Koa) model:  9.91E+013 
   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 = 266.9600 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.847 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    :  177.4
      Log Koc:  2.249 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.846E+024  hours   (1.603E+023 days)
    Half-Life from Model Lake : 4.196E+025  hours   (1.748E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.47e-012       0.962        1000       
   Water     36.5            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr




                    

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