5,8-Dihydroxy-1,4-naphthoquinone C10H6O4 structure

C10H6O4 structure
Molecular Formula C10H6O4
Average mass 190.152 Da
Density 1.6±0.1 g/cm3
Boiling Point 498.1±45.0 °C at 760 mmHg
Flash Point 269.2±25.2 °C
Molar Refractivity 46.7±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 83.5±3.0 dyne/cm
Molar Volume 119.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A18930
      26-37-60 Alfa Aesar A18930
      36/37/38 Alfa Aesar A18930
      H315-H319-H335 Alfa Aesar A18930
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18930
      Warning Alfa Aesar A18930
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18930

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

Density: 1.6±0.1 g/cm3
Boiling Point: 498.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.2±25.2 °C
Index of Refraction: 1.710
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.67
ACD/KOC (pH 5.5): 269.34
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 72.40
Polar Surface Area: 75 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 83.5±3.0 dyne/cm
Molar Volume: 119.4±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) = 2.25
Log Kow (Exper. database match) = 1.79
Exper. Ref: Sangster (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 375.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method)
MP (exp database): 232 deg C
Subcooled liquid VP: 2.07E-006 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): 5522
log Kow used: 1.79 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60817 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.38E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.573E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (exp database)
Log Kaw used: -8.860 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.650
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9023
Biowin2 (Non-Linear Model) : 0.7720
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8467 (weeks )
Biowin4 (Primary Survey Model) : 3.6083 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5392
Biowin6 (MITI Non-Linear Model): 0.4943
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1242
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): 0.000276 Pa (2.07E-006 mm Hg)
Log Koa (Koawin est ): 10.650
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0109 
Octanol/air (Koa) model: 0.011 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.282 
Mackay model : 0.465 
Octanol/air (Koa) model: 0.467 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.3518 E-12 cm3/molecule-sec
Half-Life = 0.942 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.307 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): 0.374 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 43.88
Log Koc: 1.642 
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 = -0.162 (BCF = 0.6891)
log Kow used: 1.79 (expkow database)
Volatilization from Water:
Henry LC: 3.38E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.389E+007 hours (9.953E+005 days)
Half-Life from Model Lake : 2.606E+008 hours (1.086E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 0.00326 19.8 1000 
Water 25.3 360 1000 
Soil 74.6 720 1000 
Sediment 0.0731 3.24e+003 0 
Persistence Time: 685 hr

Click to predict properties on the Chemicalize site

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