Juglone C10H6O3 structure – Flashcards

Flashcard maker : Jamie Hutchinson

Molecular Formula C10H6O3
Average mass 174.153 Da
Density 1.4±0.1 g/cm3
Boiling Point 385.8±42.0 °C at 760 mmHg
Flash Point 201.3±24.4 °C
Molar Refractivity 44.8±0.3 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 66.7±3.0 dyne/cm
Molar Volume 121.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      422 FooDB FDB002708
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      161-163 °C (Literature) Indofine
      161-163 °C Alfa Aesar
      155 °C Jean-Claude Bradley Open Melting Point Dataset 21809
      162 °C Jean-Claude Bradley Open Melting Point Dataset 5927
      161-163 °C Alfa Aesar H28343
      163 °C Biosynth Q-100522
      158 °C (Decomposes) LabNetwork LN00239706
      161-163 °C (Literature) Indofine
      155 °C FooDB FDB002708
    • Experimental Boiling Point:

      385.8 °C Biosynth Q-100522
      381.7 °C Biosynth J-650071
    • Experimental Flash Point:

      201.3 °C Biosynth Q-100522
    • Experimental Gravity:

      201.3 g/mL Biosynth Q-100522
      184.7 g/mL Biosynth J-650071
  • Miscellaneous
    • Safety:

      20-26-36/37-45-60 Alfa Aesar H28343
      25-36/37/38 Alfa Aesar H28343
      26-36/37-45 Alfa Aesar H28343
      6.1 Alfa Aesar H28343
      Danger Alfa Aesar H28343
      Danger Biosynth Q-100522
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar H28343
      GHS06 Biosynth Q-100522
      H301; H315; H319; H335 Biosynth Q-100522
      H301-H315-H319-H335 Alfa Aesar H28343
      P261; P264; P301+P310; P305+P351+P338 Biosynth Q-100522
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar H28343
      TOXIC Alfa Aesar H28343
    • Chemical Class:

      quinone Microsource
    • Drug Status:

      experimental Microsource
    • Compound Source:

      leaves and nuts of Juglans spp., Carya spp and Pterocarya spp. Microsource
  • Gas Chromatography
    • Retention Index (Kovats):

      1712 (estimated with error: 89) NIST Spectra mainlib_233978, replib_47043, replib_186114

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

Density: 1.4±0.1 g/cm3
Boiling Point: 385.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 201.3±24.4 °C
Index of Refraction: 1.662
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.57
ACD/KOC (pH 5.5): 220.10
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 31.98
Polar Surface Area: 54 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 121.0±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) = 1.96
 Log Kow (Exper. database match) = 1.92
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 341.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 123.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.81E-006 (Modified Grain method)
 MP (exp database): 155 deg C
 Subcooled liquid VP: 5.99E-005 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): 5121
 log Kow used: 1.92 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.58E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.257E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.92 (exp database)
 Log Kaw used: -7.977 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.897
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7941
 Biowin2 (Non-Linear Model) : 0.6314
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8257 (weeks )
 Biowin4 (Primary Survey Model) : 3.5917 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5308
 Biowin6 (MITI Non-Linear Model): 0.5177
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3003
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00799 Pa (5.99E-005 mm Hg)
 Log Koa (Koawin est ): 9.897
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000376 
 Octanol/air (Koa) model: 0.00194 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0134 
 Mackay model : 0.0292 
 Octanol/air (Koa) model: 0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.2016 E-12 cm3/molecule-sec
 Half-Life = 0.704 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.443 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.54
 Log Koc: 1.424 

 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 = -0.062 (BCF = 0.8678)
 log Kow used: 1.92 (expkow database)

 Volatilization from Water:
 Henry LC: 2.58E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.995E+006 hours (1.248E+005 days)
 Half-Life from Model Lake : 3.267E+007 hours (1.361E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.18 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.08 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 0.00518 15.2 1000 
 Water 23.7 360 1000 
 Soil 76.2 720 1000 
 Sediment 0.0771 3.24e+003 0 
 Persistence Time: 699 hr


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