ChemSpider 2D Image | DMNQ | C12H10O4

DMNQ

  • Molecular FormulaC12H10O4
  • Average mass218.205 Da
  • Monoisotopic mass218.057907 Da
  • ChemSpider ID3024

More details:

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

1,4-Naphthalenedione, 2,3-dimethoxy- [ACD/Index Name]
2,3-dimethoxy-1,4-dihydronaphthalene-1,4-dione
2,3-dimethoxy-1,4-naphthalenedione
2,3-Dimethoxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
2,3-Dimethoxy-1,4-naphthoquinone [ACD/IUPAC Name]
2,3-Diméthoxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2,3-dimethoxynaphthalene-1,4-dione
2,3-Dimethoxynaphthoquinone
6956-96-3 [RN]
DMNQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64215 [DBID]
D5439_SIGMA [DBID]
EU-0100399 [DBID]
Lopac-D-5439 [DBID]
NCGC00015348-01 [DBID]
NCIOpen2_003296 [DBID]
NSC 69355 [DBID]
NSC69355 [DBID]
ZINC00518909 [DBID]
  • Miscellaneous

    • Chemical Class:

      A naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the conce ntration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64215, CHEBI:64215
      Cell Stress EU-OpenScreen [D 5439]

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB3876
      Cell permeable, non-alkylating, non-thiol, adduct-forming, redox cycling quinone. Intracellular superoxide anion formation/ROS generation inducer. Anticancer agent. Shown to induce cell proliferation, apoptosis, necrosis and necroptosis in vitro, dependent on concentration, time, temperature and cell type. Valuable tool for the generation of reactive oxygen species (ROS) in order to study the role of ROS in cell toxicity, apoptosis and necrosis. Useful as reference compound in characterizing the effects of oxidative stress. Can be used to eliminate any mechanistic ambiguity involving redox cycling quinoids as the source of reactive oxidant species/oxidative stress in biological studies. Hello Bio HB3876
      Cell process/Anti-oxidant Hello Bio HB3876
      Cell-permeable, redox cycling quinone. Induces ROS generation. Hello Bio HB3876
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 392.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 177.6±27.9 °C
Index of Refraction: 1.572
Molar Refractivity: 55.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.70
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 146.70
Polar Surface Area: 53 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 169.2±5.0 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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  2.185e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0374
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3351
   Biowin6 (MITI Non-Linear Model):   0.1416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0031
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 8.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  8.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9259 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.441 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.207E+006  hours   (3.003E+005 days)
    Half-Life from Model Lake : 7.862E+007  hours   (3.276E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00165         2.18         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 982 hr

Click to predict properties on the Chemicalize site


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