ChemSpider 2D Image | (2S)-5,9,10-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-[1]benzofuro[2,3-h]chromen-4-one | C21H14O7

(2S)-5,9,10-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-[1]benzofuro[2,3-h]chromen-4-one

  • Molecular FormulaC21H14O7
  • Average mass378.332 Da
  • Monoisotopic mass378.073944 Da
  • ChemSpider ID8582724

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-5,9,10-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-[1]benzofuro[2,3-h]chromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,9,10-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-[1]benzofuro[2,3-h]chromen-4-one [ACD/IUPAC Name]
(2S)-5,9,10-Trihydroxy-2-(4-hydroxyphényl)-2,3-dihydro-4H-[1]benzofuro[2,3-h]chromén-4-one [French] [ACD/IUPAC Name]
4H-Benzofuro[2,3-h]-1-benzopyran-4-one, 2,3-dihydro-5,9,10-trihydroxy-2-(4-hydroxyphenyl)-, (2S)- [ACD/Index Name]
(2S)-2,3-Dihydro-5,9,10-trihydroxy-2-(4-hydroxyphenyl)-4H-benzofuro[2,3-h]-1-benzopyran-4-one
(S)-5,9,10-Trihydroxy-2-(4-hydroxy-phenyl)-2,3-dihydro-1,7-dioxa-benzo[c]fluoren-4-one
ANASTATIN B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.807
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 262.64
ACD/KOC (pH 5.5): 1873.12
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 170.86
ACD/KOC (pH 7.4): 1218.56
Polar Surface Area: 120 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 89.5±3.0 dyne/cm
Molar Volume: 232.7±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-016  (Modified Grain method)
    Subcooled liquid VP: 1.85E-013 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):  0.628
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.210E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -20.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1694
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2239
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1902
 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):  2.47E-011 Pa (1.85E-013 mm Hg)
  Log Koa (Koawin est  ): 24.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+005 
       Octanol/air (Koa) model:  1.47E+012 
   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 = 287.6794 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.770 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    :  7.371E+005
      Log Koc:  5.868 

 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 = 1.428 (BCF = 26.78)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.927E+019  hours   (1.636E+018 days)
    Half-Life from Model Lake : 4.284E+020  hours   (1.785E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.89e-009       0.892        1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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