ChemSpider 2D Image | 1,8,9-Anthracenetriol | C14H10O3

1,8,9-Anthracenetriol

  • Molecular FormulaC14H10O3
  • Average mass226.227 Da
  • Monoisotopic mass226.062988 Da
  • ChemSpider ID9775

More details:






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

1,8,9-Anthracenetriol [ACD/Index Name] [ACD/IUPAC Name]
1,8,9-Anthracènetriol [French] [ACD/IUPAC Name]
1,8,9-Anthracentriol [German] [ACD/IUPAC Name]
1,8,9-Trihydroxyanthracene
anthracene-1,8,9-triol
"ANTHRACENE-1,8,9-TRIOL"
[1143-38-0]
[480-22-8]
1, 8-Dihydroxyanthranol
1,8, 9-Anthratriol
More...

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

BRN 1976792 [DBID]
C06831 [DBID]
CCRIS 4693 [DBID]
CCRIS 5592 [DBID]
CHEBI:2756 [DBID]
MFCD00053409 [DBID]
MLS000028411 [DBID]
NSC 403736 [DBID]
NSC403736 [DBID]
SMR000058389 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21546]
      orange-yellow powder Oxford University Chemical Safety Data (No longer updated) More details
      yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
      Stable. Combustible. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3216 mg kg-1, IPR-RAT LD50 3 mg kg-1 (?? hardly seems in accord with the , ORL-MUS LD50 1542 mg kg-1, IPR-MUS LD50 > 1600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-21546]
      20/21/36/37/39 Novochemy [NC-21546]
      26-37 Alfa Aesar B20303
      36/37/38 Alfa Aesar B20303
      GHS07; GHS09 Novochemy [NC-21546]
      H304; H403 Novochemy [NC-21546]
      H315-H319-H335 Alfa Aesar B20303
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20303
      P301+P310; P337+P313 Novochemy [NC-21546]
      R22 Novochemy [NC-21546]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B20303
      Warning Novochemy [NC-21546]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20303
    • Chemical Class:

      An anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. ChEBI CHEBI:2756, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2756

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

Density: 1.5±0.1 g/cm3
Boiling Point: 458.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 229.7±14.7 °C
Index of Refraction: 1.837
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 36.79
ACD/KOC (pH 5.5): 358.64
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.99
Polar Surface Area: 61 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 81.8±3.0 dyne/cm
Molar Volume: 153.0±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 5.15E-008 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):  31.13
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-017  atm-m3/mole
   Group Method:   4.77E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9873
   Biowin2 (Non-Linear Model)     :   0.9257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8684  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.1546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4102
 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):  6.87E-006 Pa (5.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  8.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.413E+004
      Log Koc:  4.974 

 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 = 1.536 (BCF = 34.39)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.846E+013  hours   (7.692E+011 days)
    Half-Life from Model Lake : 2.014E+014  hours   (8.392E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.87e-008       1.28         1000       
   Water     17.1            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 771 hr




                    

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