ChemSpider 2D Image | 1,3,8,10-Tetrahydroxy-6-methyl-2,4,5-tris(3-methyl-2-buten-1-yl)-9(10H)-anthracenone | C30H36O5

1,3,8,10-Tetrahydroxy-6-methyl-2,4,5-tris(3-methyl-2-buten-1-yl)-9(10H)-anthracenone

  • Molecular FormulaC30H36O5
  • Average mass476.604 Da
  • Monoisotopic mass476.256287 Da
  • ChemSpider ID9671415

More details:

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

1,3,8,10-Tetrahydroxy-6-methyl-2,4,5-tris(3-methyl-2-buten-1-yl)-9(10H)-anthracenon [German] [ACD/IUPAC Name]
1,3,8,10-Tetrahydroxy-6-methyl-2,4,5-tris(3-methyl-2-buten-1-yl)-9(10H)-anthracenone [ACD/IUPAC Name]
1,3,8,10-Tétrahydroxy-6-méthyl-2,4,5-tris(3-méthyl-2-butén-1-yl)-9(10H)-anthracénone [French] [ACD/IUPAC Name]
9(10H)-Anthracenone, 1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methyl-2-buten-1-yl)- [ACD/Index Name]
(+)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3,3-dimethylallyl)anthrone
1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-en-1-yl)anthracen-9(10H)-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 688.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 384.3±28.0 °C
Index of Refraction: 1.624
Molar Refractivity: 140.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.62
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 213003.05
ACD/KOC (pH 5.5): 225737.81
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 84712.41
ACD/KOC (pH 7.4): 89777.09
Polar Surface Area: 98 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 398.4±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) =  10.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-018  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  1.795e-006
       log Kow used: 10.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024373 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 :   2.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.874E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.22  (KowWin est)
  Log Kaw used:  -12.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2523
   Biowin2 (Non-Linear Model)     :   0.8743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1531  (months      )
   Biowin4 (Primary Survey Model) :   3.1123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3404
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6784
 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):  2.69E-013 Pa (2.02E-015 mm Hg)
  Log Koa (Koawin est  ): 23.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+007 
       Octanol/air (Koa) model:  3.91E+010 
   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 = 471.8040 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.323 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  3.595E+006
      Log Koc:  6.556 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.013E+011  hours   (2.089E+010 days)
    Half-Life from Model Lake : 5.468E+012  hours   (2.278E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00156         0.153        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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