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ChemSpider 2D Image | Menadione | C11H8O2

Menadione

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID3915

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Dihydro-1,4-dioxo-2-methylnaphthalene
1,4-Naphthalenedione, 2-methyl- [ACD/Index Name]
200-372-6 [EINECS]
2-Methyl-1,4-naftochinon [Czech]
2-Methyl-1,4-naphthalendione
2-Methyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Methyl-1,4-naphthochinone
2-Methyl-1,4-naphthodione
2-Methyl-1,4-naphthoquinone [ACD/IUPAC Name]
2-Méthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

723JX6CXY5 [DBID]
CHEBI:28869 [DBID]
MFCD00001681 [DBID]
QL9100000 [DBID]
47775_SUPELCO [DBID]
AI3-14700 [DBID]
AIDS017890 [DBID]
AIDS-017890 [DBID]
Bio1_000471 [DBID]
Bio1_000960 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow powder OU Chemical Safety Data (No longer updated) More details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

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 OU Chemical Safety Data (No longer updated) More details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

      Organic Compound; Ester; Drug; Food Toxin; Dietary Supplement; Micronutrient; Vitamin; Antifibrinolytic Agent; Metabolite; Nutraceutical; Synthetic Compound; Supplement Toxin, Toxin-Target Database T3D2704
      ORL-MUS LD50 500 mg kg-1, IPR-MUS LD50 50 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A13593
      22-36/37/38-43 LKT Labs [V3479]
      26-36/37 Alfa Aesar A13593
      B02BA02 Wikidata Q192471
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13593
      GHS07 Biosynth Q-201350
      H302 H315 H319 H335 H317 LKT Labs [V3479]
      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. OU Chemical Safety Data (No longer updated) More details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 [V3479]
    • Target Organs:

      Prothrombin activator;VK TargetMol T0449
    • Chemical Class:

      A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothr ombinemia. ChEBI CHEBI:28869, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28869
    • Compound Source:

      Asplenium and Juglans spp. Microsource [01502254]
    • 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)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160 mg/L
    Wat Sol (Exper. database match) =  160.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 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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