1-HYDROXYANTHRAQUINONE C14H8O3 structure – Flashcards

Flashcard maker : Joan Grant

Molecular Formula C14H8O3
Average mass 224.212 Da
Density 1.4±0.1 g/cm3
Boiling Point 414.8±14.0 °C at 760 mmHg
Flash Point 218.8±16.6 °C
Molar Refractivity 60.5±0.3 cm3
Polarizability 24.0±0.5 10-24cm3
Surface Tension 66.7±3.0 dyne/cm
Molar Volume 157.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      198 °C TCI H0354
      193.8 °C Jean-Claude Bradley Open Melting Point Dataset 20217
      194 °C BIONET-Key Organics GS-3366
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      198 °C TCI
      198 °C TCI H0354
  • Gas Chromatography
    • Retention Index (Kovats):

      2177 (estimated with error: 89) NIST Spectra mainlib_110464, replib_90152

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

Density: 1.4±0.1 g/cm3
Boiling Point: 414.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.8±16.6 °C
Index of Refraction: 1.695
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.87
ACD/KOC (pH 5.5): 2401.16
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 137.63
ACD/KOC (pH 7.4): 883.90
Polar Surface Area: 54 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 157.5±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) = 3.64
 Log Kow (Exper. database match) = 3.52
 Exper. Ref: Brooke,D et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 398.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 160.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.25E-008 (Modified Grain method)
 MP (exp database): 193.8 deg C
 VP (exp database): 2.09E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 9.76E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.512
 log Kow used: 3.52 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8.5 mg/L (25 deg C)
 Exper. Ref: BAUGHMAN,GL ET AL. (1993)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 41.323 mg/L
 Wat Sol (Exper. database match) = 8.50
 Exper. Ref: BAUGHMAN,GL ET AL. (1993)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.16E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 7.25E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.52 (exp database)
 Log Kaw used: -6.528 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.048
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7703
 Biowin2 (Non-Linear Model) : 0.4570
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7151 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5195 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4023
 Biowin6 (MITI Non-Linear Model): 0.2787
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5350
 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): 0.0013 Pa (9.76E-006 mm Hg)
 Log Koa (Koawin est ): 10.048
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00231 
 Octanol/air (Koa) model: 0.00274 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0769 
 Mackay model : 0.156 
 Octanol/air (Koa) model: 0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.6948 E-12 cm3/molecule-sec
 Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.372 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 307.1
 Log Koc: 2.487 

 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 = 1.170 (BCF = 14.8)
 log Kow used: 3.52 (expkow database)

 Volatilization from Water:
 Henry LC: 7.25E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.209E+005 hours (5039 days)
 Half-Life from Model Lake : 1.319E+006 hours (5.497E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 13.49 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.31 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 0.0932 18.7 1000 
 Water 12.5 900 1000 
 Soil 86.5 1.8e+003 1000 
 Sediment 0.948 8.1e+003 0 
 Persistence Time: 1.67e+003 hr




 

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