ChemSpider 2D Image | malibatol A | C28H20O7

malibatol A

  • Molecular FormulaC28H20O7
  • Average mass468.454 Da
  • Monoisotopic mass468.120911 Da
  • ChemSpider ID419983

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,7S)-1,7-Bis(4-hydroxyphenyl)-6,7-dihydro-2-oxadibenzo[cd,h]azulen-4,6,8,10-tetrol [German] [ACD/IUPAC Name]
(6S,7S)-1,7-Bis(4-hydroxyphenyl)-6,7-dihydro-2-oxadibenzo[cd,h]azulene-4,6,8,10-tetrol [ACD/IUPAC Name]
(6S,7S)-1,7-Bis(4-hydroxyphényl)-6,7-dihydro-2-oxadibenzo[cd,h]azulène-4,6,8,10-tétrol [French] [ACD/IUPAC Name]
Benzo[6,7]cyclohepta[1,2,3-cd]benzofuran-4,6,8,10-tetrol, 6,7-dihydro-1,7-bis(4-hydroxyphenyl)-, (6S,7S)- [ACD/Index Name]
malibatol A
204644-70-2 [RN]
Benzo(6,7)cycloheptal(1,2,3-cd)benzofuran-4,6,8-10-tetrol, 6,7-dihydro-1,7-bis(4-hydroxyphenyl)-, cis-(-)
Benzo[6,7]cycloheptal[1,2,3-cd]benzofuran-4,6,8-10-tetrol, 6,7-dihydro-1,7-bis(4-hydroxyphenyl)-, cis-(-)
Malibotal A

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

AIDS092959 [DBID]
AIDS-092959 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 707.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.4±32.9 °C
Index of Refraction: 1.797
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.98
ACD/KOC (pH 5.5): 1454.14
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 170.29
ACD/KOC (pH 7.4): 1345.91
Polar Surface Area: 135 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 84.0±3.0 dyne/cm
Molar Volume: 301.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-022  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.2663
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -29.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3170
   Biowin2 (Non-Linear Model)     :   0.9305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1202
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1790
 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):  2.45E-016 Pa (1.84E-018 mm Hg)
  Log Koa (Koawin est  ): 33.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+010 
       Octanol/air (Koa) model:  2.22E+021 
   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 = 211.5779 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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    :  1.105E+008
      Log Koc:  8.044 

 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 = 2.556 (BCF = 359.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+028  hours   (1.15E+027 days)
    Half-Life from Model Lake : 3.012E+029  hours   (1.255E+028 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.37e-013       1.21         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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