Menadione C11H8O2 structure – Flashcards

Flashcard maker : Oscar Hall

Molecular Formula C11H8O2
Average mass 172.180 Da
Density 1.2±0.1 g/cm3
Boiling Point 304.5±42.0 °C at 760 mmHg
Flash Point 113.8±24.9 °C
Molar Refractivity 47.6±0.3 cm3
Polarizability 18.9±0.5 10-24cm3
Surface Tension 46.4±3.0 dyne/cm
Molar Volume 140.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      107 °C TCI M0373
      105-107 °C (Literature) Indofine
      104-107 °C Alfa Aesar
      102 °C Oxford University Chemical Safety Data (No longer updated) More details
      105 °C LKT Labs
      102 °C Jean-Claude Bradley Open Melting Point Dataset 15282, 16548
      106 °C Jean-Claude Bradley Open Melting Point Dataset 2855
      107 °C Jean-Claude Bradley Open Melting Point Dataset 21766
      104-107 °C Alfa Aesar A13593
      105-107 °C SynQuest 65790, 2918-1-X1
      105-107 °C J&K Scientific 999896
      106 °C Biosynth Q-201350
      105-107 °C LabNetwork LN00158603
      105-107 °C (Literature) Indofine
    • Experimental Flash Point:

      113.8 °C Biosynth Q-201350
    • Experimental Gravity:

      113.8 g/mL Biosynth Q-201350
    • Experimental Solubility:

      DMSO 35 mg/mL; Water <1 mg/mL MedChem Express HY-B0332
      DMSO:37mg/mL MedChem Express HY-B0332
      Insoluble in water. Soluble in alcohol and benzene. Slightly soluble in chloroform and carbon tetrachloride. LKT Labs
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      105-107 °C J&K Scientific 999896
      107 °C TCI
      107 °C TCI M0373
  • Miscellaneous
    • Appearance:

      yellow powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. May be light sensitive. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 500 mg kg-1, IPR-MUS LD50 50 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A13593
      22-36/37/38-43 LKT Labs
      26-36/37 Alfa Aesar A13593
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13593
      GHS07 Biosynth Q-201350
      H302 H315 H319 H335 H317 LKT Labs
      H302; H315; H319; H335 Biosynth Q-201350
      H302-H315-H319-H335 Alfa Aesar A13593
      Harmful/Irritant/Light Sensitive SynQuest 2918-1-X1
      IRRITANT Matrix Scientific 058421
      Irritant/Light Sensitive SynQuest 2918-1-X1, 65790
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201350
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13593
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13593
      Warning Biosynth Q-201350
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13593
      Xn, Xi LKT Labs
    • Target Organs:

      Prothrombin activator;VK TargetMol T0449
    • Compound Source:

      Asplenium and Juglans spp. Microsource
    • Bio Activity:

      Angiogensis; Vitamin TargetMol T0449
      Menadione, a synthetic naphthoquinone, can be converted to active vitamin K2 in vivo. MedChem Express
      Menadione, a synthetic naphthoquinone, can be converted to active vitamin K2 in vivo.; Target: Others; Menadione (Vitamin K3) is a synthetic analogue of of 1,4-naphthoquinone with a methyl group in the 2-position. MedChem Express HY-B0332
      Others MedChem Express HY-B0332
      Prothrombin;VK TargetMol T0449
  • Gas Chromatography
    • Retention Index (Kovats):

      1581 (estimated with error: 57) NIST Spectra mainlib_118947, replib_162514, replib_229373
    • Retention Index (Lee):

      259.23 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 58275; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1496.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 58275; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 113.8±24.9 °C
Index of Refraction: 1.593
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.08
ACD/KOC (pH 5.5): 297.98
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.08
ACD/KOC (pH 7.4): 297.98
Polar Surface Area: 34 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 140.5±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) = 2.21
 Log Kow (Exper. database match) = 2.20
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 314.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)
 MP (exp database): 107 deg C
 Subcooled liquid VP: 0.000915 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): 793.8
 log Kow used: 2.20 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 160 mg/L (30 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 160 mg/L
 Wat Sol (Exper. database match) = 160.00

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.09E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.110E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.20 (exp database)
 Log Kaw used: -6.898 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.098
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6792
 Biowin2 (Non-Linear Model) : 0.4152
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7737 (weeks )
 Biowin4 (Primary Survey Model) : 3.5549 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4748
 Biowin6 (MITI Non-Linear Model): 0.4379
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4825
 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): 0.122 Pa (0.000915 mm Hg)
 Log Koa (Koawin est ): 9.098
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.46E-005 
 Octanol/air (Koa) model: 0.000308 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000887 
 Mackay model : 0.00196 
 Octanol/air (Koa) model: 0.024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.5305 E-12 cm3/molecule-sec
 Half-Life = 0.928 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.132 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00143 (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 = 0.154 (BCF = 1.426)
 log Kow used: 2.20 (expkow database)

 Volatilization from Water:
 Henry LC: 3.09E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.486E+005 hours (1.036E+004 days)
 Half-Life from Model Lake : 2.712E+006 hours (1.13E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.48 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.38 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 0.0548 11.6 1000 
 Water 21.2 360 1000 
 Soil 78.6 720 1000 
 Sediment 0.0953 3.24e+003 0 
 Persistence Time: 706 hr


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