ChemSpider 2D Image | PHYLLOFLAVAN | C26H26O10

PHYLLOFLAVAN

  • Molecular FormulaC26H26O10
  • Average mass498.479 Da
  • Monoisotopic mass498.152588 Da
  • ChemSpider ID402967

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl (βS)-β,3,4-trihydroxybenzenepentanoate
(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate [ACD/IUPAC Name]
(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl-(3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoat [German] [ACD/IUPAC Name]
(3S)-5-(3,4-Dihydroxyphényl)-3-hydroxypentanoate de (2R,3S)-2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
98570-83-3 [RN]
Benzenepentanoic acid, β,3,4-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (βS)- [ACD/Index Name]
PHYLLOFLAVAN
Benzenepentanoic acid, β,3,4-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (βS)-

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

AIDS013326 [DBID]
AIDS-013326 [DBID]
NSC 607319 [DBID]
NSC607319 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 864.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±3.0 kJ/mol
Flash Point: 294.3±27.8 °C
Index of Refraction: 1.743
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.42
ACD/KOC (pH 5.5): 198.93
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.04
ACD/KOC (pH 7.4): 192.23
Polar Surface Area: 177 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 103.6±5.0 dyne/cm
Molar Volume: 309.9±5.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-021  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  32.34
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-037  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.634E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -34.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  37.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7792
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3198
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7547
 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):  1.33E-015 Pa (1E-017 mm Hg)
  Log Koa (Koawin est  ): 37.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+009 
       Octanol/air (Koa) model:  1.25E+025 
   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 = 234.5713 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   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    :  1.756E+006
      Log Koc:  6.245 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.368E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.275  years  
  Kb Half-Life at pH 7:      92.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.854 (BCF = 7.152)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.767E+033  hours   (1.57E+032 days)
    Half-Life from Model Lake :  4.11E+034  hours   (1.712E+033 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       6.19e-019       1.09         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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