ChemSpider 2D Image | (5R,11S)-5-(3,5-Dihydroxybenzyl)-11-(3,4-dihydroxyphenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol | C28H24O8

(5R,11S)-5-(3,5-Dihydroxybenzyl)-11-(3,4-dihydroxyphenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol

  • Molecular FormulaC28H24O8
  • Average mass488.485 Da
  • Monoisotopic mass488.147125 Da
  • ChemSpider ID10270399

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,11S)-5-(3,5-Dihydroxybenzyl)-11-(3,4-dihydroxyphenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2,3,6,8-tetrol [German] [ACD/IUPAC Name]
(5R,11S)-5-(3,5-Dihydroxybenzyl)-11-(3,4-dihydroxyphenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol [ACD/IUPAC Name]
(5R,11S)-5-(3,5-Dihydroxybenzyl)-11-(3,4-dihydroxyphényl)-10,11-dihydro-5H-dibenzo[a,d][7]annulène-2,3,6,8-tétrol [French] [ACD/IUPAC Name]
5H-Dibenzo[a,d]cycloheptene-2,3,6,8-tetrol, 11-(3,4-dihydroxyphenyl)-5-[(3,5-dihydroxyphenyl)methyl]-10,11-dihydro-, (5R,11S)- [ACD/Index Name]
106387-02-4 [RN]
cassigarol A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 803.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 356.4±28.9 °C
Index of Refraction: 1.780
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.41
ACD/KOC (pH 5.5): 1198.58
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.76
ACD/KOC (pH 7.4): 1158.85
Polar Surface Area: 162 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 91.9±3.0 dyne/cm
Molar Volume: 313.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-021  (Modified Grain method)
    Subcooled liquid VP: 5.62E-018 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):  0.07636
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2349e-005 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-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -35.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  40.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6601
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2761
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1213
 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):  7.49E-016 Pa (5.62E-018 mm Hg)
  Log Koa (Koawin est  ): 40.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+009 
       Octanol/air (Koa) model:  2.59E+027 
   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 = 208.1900 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 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    :  5.198E+009
      Log Koc:  9.716 

 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 = 2.470 (BCF = 295.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.229E+034  hours   (1.762E+033 days)
    Half-Life from Model Lake : 4.613E+035  hours   (1.922E+034 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       9.9e-020        1.23         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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