ChemSpider 2D Image | 1,6,10-Trihydroxy-2-(hydroxymethyl)-8,10-dimethyl-9(10H)-anthracenone | C17H16O5

1,6,10-Trihydroxy-2-(hydroxymethyl)-8,10-dimethyl-9(10H)-anthracenone

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID140950

More details:

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

1,6,10-Trihydroxy-2-(hydroxymethyl)-8,10-dimethyl-9(10H)-anthracenon [German] [ACD/IUPAC Name]
1,6,10-Trihydroxy-2-(hydroxymethyl)-8,10-dimethyl-9(10H)-anthracenone [ACD/IUPAC Name]
1,6,10-Trihydroxy-2-(hydroxyméthyl)-8,10-diméthyl-9(10H)-anthracénone [French] [ACD/IUPAC Name]
9(10H)-Anthracenone, 1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethyl- [ACD/Index Name]
1,6,10-TRIHYDROXY-2-(HYDROXYMETHYL)-8,10-DIMETHYL-9,10-DIHYDROANTHRACEN-9-ONE
1,6,10-Trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9(10H)-one
1,6,10-TRIHYDROXY-2-(HYDROXYMETHYL)-8,10-DIMETHYLANTHRACEN-9-ONE
154163-90-3 [RN]
18934-20-8 [RN]
9(10H)-Anthracenone,1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethyl- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 576.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 316.4±26.6 °C
Index of Refraction: 1.707
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.26
ACD/KOC (pH 5.5): 308.62
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 7.31
ACD/KOC (pH 7.4): 106.09
Polar Surface Area: 98 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 204.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-013  (Modified Grain method)
    Subcooled liquid VP: 4.63E-011 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):  14.38
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6880.9 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 :   2.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -15.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.5200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3127
   Biowin6 (MITI Non-Linear Model):   0.0955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4362
 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):  6.17E-009 Pa (4.63E-011 mm Hg)
  Log Koa (Koawin est  ): 17.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  486 
       Octanol/air (Koa) model:  1.68E+005 
   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 = 204.4818 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  63.94
      Log Koc:  1.806 

 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 = -0.026 (BCF = 0.9409)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.392E+013  hours   (1.83E+012 days)
    Half-Life from Model Lake : 4.792E+014  hours   (1.996E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       4.9e-006        1.26         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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