ChemSpider 2D Image | 2-MAQ | C15H10O2

2-MAQ

  • Molecular FormulaC15H10O2
  • Average mass222.239 Da
  • Monoisotopic mass222.068085 Da
  • ChemSpider ID6515

More details:



Featured data source



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

201-539-6 [EINECS]
2-MAQ
2-Methyl anthraquinone
2-Methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-Methyl-9,10-anthraquinone [ACD/IUPAC Name]
2-Méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
2-methylanthracene-9,10-dione
2-Methylanthraquinone
84-54-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Q9P233HWAJ [DBID]
65800_ALDRICH [DBID]
AI3-15182 [DBID]
AIDS001369 [DBID]
AIDS-001369 [DBID]
C10405 [DBID]
CCRIS 5484 [DBID]
CHEBI:9427 [DBID]
EU-0067001 [DBID]
NSC 607 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2069 (estimated with error: 57) NIST Spectra mainlib_157156, replib_232852, replib_281069
    • Retention Index (Lee):

      350.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 84548; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420.) NIST Spectra nist ri
      352.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: XX C ^ X C/min -> 170 C ^ 40 C/min -> 300 C (5 min); Check the values XX and X (bad xerox copy); CAS no: 84548; Active phase: BP-5; Data type: Lee RI; Authors: Kelly, G.W.; Bartle, K.D.; Clifford, A.A.; Robinson, R.E., Application of coupled LC-GC to the analysis of the polar fraction of diesel particulate matter, J. Hi. Res. Chromatogr., 15, 1992, 526-530.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2035 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 84548; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      2055 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 84548; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      2092.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 120 C; End T: 260 C; CAS no: 84548; Active phase: OV-1; Carrier gas: N2; Substrate: Uniport HP; Data type: Normal alkane RI; Authors: Onodera, S.; Igarashi, K.; Fukuda, A.; Ouchi, J.; Suzuki, S., Chemical changes of organic compounds in chlorinated water. XVI. Gas chromatographic-mass spectrometric studies of reactions of tricyclic aromatic hydrocarbons with hypochlorite in dilute aqueous solution, J. Chromatogr., 466, 1989, 233-249.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 407.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 152.7±22.9 °C
Index of Refraction: 1.644
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 433.29
ACD/KOC (pH 5.5): 2685.43
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.29
ACD/KOC (pH 7.4): 2685.43
Polar Surface Area: 34 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 175.3±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-007  (Modified Grain method)
    MP  (exp database):  177 deg C
    Subcooled liquid VP: 3.31E-005 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):  1.234
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -6.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7101
   Biowin2 (Non-Linear Model)     :   0.3832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.2544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9875
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8411 E-12 cm3/molecule-sec
      Half-Life =     3.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.8
      Log Koc:  2.478 

 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 = 1.457 (BCF = 28.62)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.487E+005  hours   (1.036E+004 days)
    Half-Life from Model Lake : 2.713E+006  hours   (1.13E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0268          90.4         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.04            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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