ChemSpider 2D Image | Pallidol | C28H22O6

Pallidol

  • Molecular FormulaC28H22O6
  • Average mass454.471 Da
  • Monoisotopic mass454.141632 Da
  • ChemSpider ID425065
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(4bR,5R,9bR,10R)-5,10-Bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]inden-1,3,6,8-tetrol [German] [ACD/IUPAC Name]
(4bR,5R,9bR,10R)-5,10-Bis-(4-hydroxy-phenyl)-4b,5,9b,10-tetrahydro-indeno[2,1-a]indene-1,3,6,8-tetraol
(4bR,5R,9bR,10R)-5,10-Bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol [ACD/IUPAC Name]
(4bR,5R,9bR,10R)-5,10-Bis(4-hydroxyphényl)-4b,5,9b,10-tétrahydroindéno[2,1-a]indène-1,3,6,8-tétrol [French] [ACD/IUPAC Name]
Indeno[2,1-a]indene-1,3,6,8-tetrol, 4b,5,9b,10-tetrahydro-5,10-bis(4-hydroxyphenyl)-, (4bR,5R,9bR,10R)- [ACD/Index Name]
Pallidol
(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol
(4bR,?5R,?9bR,?10R)?-?rel-?(-?)?-4b,?5,?9b,?10-?tetrahydro-?5,?10-?bis(4-?hydroxyphenyl)?-?Indeno[2,?1-?a]?indene-?1,?3,?6,?8-?tetrol (9CI)
105037-88-5 [RN]
1622292-61-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS106437 [DBID]
AIDS-106437 [DBID]
  • Miscellaneous

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

Density: 1.5±0.1 g/cm3
Boiling Point: 700.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 314.2±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): 4.09
ACD/BCF (pH 5.5): 758.70
ACD/KOC (pH 5.5): 4009.80
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 744.03
ACD/KOC (pH 7.4): 3932.27
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) =  4.10

 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):  1.678
       log Kow used: 4.10 (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]:  8.197E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -23.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.236
      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  ): 27.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+009 
       Octanol/air (Koa) model:  4.23E+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 = 474.9965 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.213 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 = 2.456 (BCF = 285.7)
       log Kow used: 4.10 (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:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       6.87e-007       0.323        1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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