ChemSpider 2D Image | 4,5,10-Trihydroxy-7-methyl-3,8-bis(3-methyl-2-buten-1-yl)-1,2-anthracenedione | C25H26O5

4,5,10-Trihydroxy-7-methyl-3,8-bis(3-methyl-2-buten-1-yl)-1,2-anthracenedione

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID9684499

More details:

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

1,2-Anthracenedione, 4,5,10-trihydroxy-7-methyl-3,8-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
4,5,10-Trihydroxy-7-methyl-3,8-bis(3-methyl-2-buten-1-yl)-1,2-anthracendion [German] [ACD/IUPAC Name]
4,5,10-Trihydroxy-7-methyl-3,8-bis(3-methyl-2-buten-1-yl)-1,2-anthracenedione [ACD/IUPAC Name]
4,5,10-Trihydroxy-7-méthyl-3,8-bis(3-méthyl-2-butén-1-yl)-1,2-anthracènedione [French] [ACD/IUPAC Name]
Kengaquinone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 322.9±26.6 °C
Index of Refraction: 1.657
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 26.60
ACD/KOC (pH 5.5): 81.27
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 319.0±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-017  (Modified Grain method)
    Subcooled liquid VP: 2.33E-014 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):  0.0204
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050098 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 :   2.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -17.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0537
   Biowin2 (Non-Linear Model)     :   0.7902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0065
 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):  3.11E-012 Pa (2.33E-014 mm Hg)
  Log Koa (Koawin est  ): 24.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+005 
       Octanol/air (Koa) model:  1.15E+012 
   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 = 415.2680 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.545 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    99.650002 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.560 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    :  1.476E+004
      Log Koc:  4.169 

 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 = 4.454 (BCF = 2.844e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+016  hours   (1.929E+015 days)
    Half-Life from Model Lake :  5.05E+017  hours   (2.104E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       6.46e-006       0.191        1000       
   Water     1.98            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  55.9            8.1e+003     0          
     Persistence Time: 3.9e+003 hr

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