ChemSpider 2D Image | (1S,8S,9R,16R)-8,16-Bis(4-hydroxyphenyl)tetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol | C28H22O6

(1S,8S,9R,16R)-8,16-Bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol

  • Molecular FormulaC28H22O6
  • Average mass454.471 Da
  • Monoisotopic mass454.141632 Da
  • ChemSpider ID9309317

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,8S,9R,16R)-8,16-Bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-4,6,12,14-tetrol [German] [ACD/IUPAC Name]
(1S,8S,9R,16R)-8,16-Bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol [ACD/IUPAC Name]
(1S,8S,9R,16R)-8,16-Bis(4-hydroxyphényl)tétracyclo[7.6.1.02,7.010,15]hexadéca-2,4,6,10,12,14-hexaène-4,6,12,14-tétrol [French] [ACD/IUPAC Name]
5,10-Methano-5H-dibenzo[a,d]cycloheptene-1,3,6,8-tetrol, 10,11-dihydro-11,12-bis(4-hydroxyphenyl)-, (5S,10R,11S,12R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 703.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 315.8±27.5 °C
Index of Refraction: 1.775
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 586.98
ACD/KOC (pH 5.5): 3336.95
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 575.27
ACD/KOC (pH 7.4): 3270.42
Polar Surface Area: 121 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 83.9±3.0 dyne/cm
Molar Volume: 301.5±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-021  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  0.8561
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035521 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -23.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4759
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0170
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1185
 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):  5.51E-016 Pa (4.13E-018 mm Hg)
  Log Koa (Koawin est  ): 27.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+009 
       Octanol/air (Koa) model:  9.25E+014 
   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 = 477.2079 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.138 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   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    :  1.123E+006
      Log Koc:  6.050 

 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 = 2.719 (BCF = 524)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.973E+021  hours   (2.905E+020 days)
    Half-Life from Model Lake : 7.607E+022  hours   (3.17E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       6.63e-007       0.322        1000       
   Water     10.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.64            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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