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




 

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