ChemSpider 2D Image | (1S,7S,11bS)-1,7-Bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,8,10-triol | C28H22O6

(1S,7S,11bS)-1,7-Bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,8,10-triol

  • Molecular FormulaC28H22O6
  • Average mass454.471 Da
  • Monoisotopic mass454.141632 Da
  • ChemSpider ID4476716
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,7S,11bS)-1,7-Bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulen-4,8,10-triol [German] [ACD/IUPAC Name]
(1S,7S,11bS)-1,7-Bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,8,10-triol [ACD/IUPAC Name]
(1S,7S,11bS)-1,7-Bis(4-hydroxyphényl)-1,6,7,11b-tétrahydro-2-oxadibenzo[cd,h]azulène-4,8,10-triol [French] [ACD/IUPAC Name]
Benzo[6,7]cyclohepta[1,2,3-cd]benzofuran-4,8,10-triol, 1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)-, (1S,7S,11bS)- [ACD/Index Name]
Ampelopsin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 695.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 374.2±31.5 °C
Index of Refraction: 1.748
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.58
ACD/KOC (pH 5.5): 3584.04
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.19
ACD/KOC (pH 7.4): 3510.05
Polar Surface Area: 110 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 78.5±3.0 dyne/cm
Molar Volume: 309.3±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-018  (Modified Grain method)
    Subcooled liquid VP: 3.34E-015 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):  0.04678
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.359E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -25.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4061
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1941  (months      )
   Biowin4 (Primary Survey Model) :   3.2620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0211
 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):  4.45E-013 Pa (3.34E-015 mm Hg)
  Log Koa (Koawin est  ): 30.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+006 
       Octanol/air (Koa) model:  4.69E+017 
   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 = 215.0779 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  4.925E+008
      Log Koc:  8.692 

 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 = 2.857 (BCF = 719.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+024  hours   (9.739E+022 days)
    Half-Life from Model Lake :  2.55E+025  hours   (1.062E+024 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       1.34e-012       1.19         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.62            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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