1,8,9-Anthracenetriol C14H10O3 structure

C14H10O3 structure
Molecular Formula C14H10O3
Average mass 226.227 Da
Density 1.5±0.1 g/cm3
Boiling Point 458.0±14.0 °C at 760 mmHg
Flash Point 229.7±14.7 °C
Molar Refractivity 67.6±0.3 cm3
Polarizability 26.8±0.5 10-24cm3
Surface Tension 81.8±3.0 dyne/cm
Molar Volume 153.0±3.0 cm3
  • 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      orange-yellow powder Oxford University Chemical Safety Data (No longer updated) More details
      yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 1600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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

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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