ChemSpider 2D Image | 1,4-ANTHRAQUINONE | C14H8O2

1,4-ANTHRAQUINONE

  • Molecular FormulaC14H8O2
  • Average mass208.212 Da
  • Monoisotopic mass208.052429 Da
  • ChemSpider ID62664

More details:






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

1,4-Anthracendion [German] [ACD/IUPAC Name]
1,4-Anthracenedione [ACD/Index Name] [ACD/IUPAC Name]
1,4-Anthracènedione [French] [ACD/IUPAC Name]
1,4-ANTHRAQUINONE
1,4-Dioxoanthracene
635-12-1 [RN]
anthracene-1,4-dione
"ANTHRACENE-1,4-DIONE"
[635-12-1]
1,4-Anthracenedione (8CI 9CI)
More...

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

NSC104530 [DBID]
ZINC01686135 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L00573
      IRRITANT Matrix Scientific 100602
  • Gas Chromatography
    • Retention Index (Kovats):

      2042 (estimated with error: 57) NIST Spectra mainlib_235748, replib_154629
    • Retention Index (Lee):

      328.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.248 mm; Column length: 60 m; Column type: Capillary; Description: 50C (2min) => 25C/min => 150C => 4C/min => 325C; CAS no: 635121; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Helmig, D.; Harger, W.P., OH radical-initiated gas-phase reaction products of phenanthrene, Sci. Total Environ., 148, 1994, 11-21.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2074.1 (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: 635121; 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: 406.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 152.0±25.7 °C
Index of Refraction: 1.703
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.44
ACD/KOC (pH 5.5): 983.16
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.44
ACD/KOC (pH 7.4): 983.16
Polar Surface Area: 34 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 156.7±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  150
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.402E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.2986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3899
   Biowin6 (MITI Non-Linear Model):   0.2610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6673
 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):  0.00395 Pa (2.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00076 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0267 
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5555 E-12 cm3/molecule-sec
      Half-Life =     1.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 0.644 (BCF = 4.409)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.4E+006  hours   (1.833E+005 days)
    Half-Life from Model Lake :   4.8E+007  hours   (2E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00154         21.1         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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