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Search term: GRSMWKLPSNHDHA-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | QK5350000 | C12H6O3

QK5350000

  • Molecular FormulaC12H6O3
  • Average mass198.174 Da
  • Monoisotopic mass198.031693 Da
  • ChemSpider ID6438

More details:






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

1,8-Naphthoic anhydride
1,8-Naphthalenedicarboxylic acid anhydride
1,8-naphthalic anhydride
1H,3H-Benzo[de]isochromen-1,3-dion [German] [ACD/IUPAC Name]
1H,3H-Benzo[de]isochromene-1,3-dione [ACD/IUPAC Name]
1H,3H-Benzo[de]isochromène-1,3-dione [French] [ACD/IUPAC Name]
1H,3H-Naphtho(1,8-cd)pyran-1,3-dione (9CI)
1H,3H-Naphtho[1,8-cd]pyran-1,3-dione [ACD/Index Name]
201-380-2 [EINECS]
3-oxatricyclo[7.3.1.0?,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione
More...

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

32RS852X55 [DBID]
MFCD00006925 [DBID]
70320_FLUKA [DBID]
AI3-09071 [DBID]
AK-968/40208880 [DBID]
BRN 0153190 [DBID]
N1607_ALDRICH [DBID]
NSC 5747 [DBID]
NSC5747 [DBID]
UNII:32RS852X55 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar A13519
      36/37/38 Alfa Aesar A13519
      GHS07 Biosynth Q-200092
      H315; H319; H335 Biosynth Q-200092
      H315-H319-H335 Alfa Aesar A13519
      IRRITANT Matrix Scientific 093780
      Irritant/Moisture Sensitive/Store under Argon SynQuest 2626-1-X0, 62715
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200092
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13519
      R36/37/38 SynQuest 2626-1-X0
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2626-1-X0
      Warning Alfa Aesar A13519
      Warning Biosynth Q-200092
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13519
      Xi Abblis Chemicals AB1003406
  • Gas Chromatography
    • Retention Index (Kovats):

      1994 (estimated with error: 89) NIST Spectra mainlib_229358, replib_270986, replib_134314, replib_8854, replib_349811
    • Retention Index (Lee):

      341.19 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 120 C; End T: 280 C; CAS no: 81845; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Konig, J.; Balfanz, E.; Funcke, W.; Romanowski, T., Determination of oxygenated polycyclic aromatic hydrocarbons in airborne particulate matter by capillary gas chromatography and gas chromatography/mass spectrometry, Anal. Chem., 55, 1983, 599-603.) NIST Spectra nist ri
      342.17 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 81845; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      339.2 (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: 81845; 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
      339.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 81845; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      340.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 81845; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1944 (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: 81845; 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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 407.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 206.8±17.3 °C
Index of Refraction: 1.712
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.78
ACD/KOC (pH 5.5): 305.31
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.78
ACD/KOC (pH 7.4): 305.31
Polar Surface Area: 43 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 136.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-007  (Modified Grain method)
    MP  (exp database):  270 deg C
    Subcooled liquid VP: 0.000203 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):  5.878
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  592.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -4.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.5485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 7.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2995 E-12 cm3/molecule-sec
      Half-Life =     1.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.090 

 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 = 1.798 (BCF = 62.88)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1333  hours   (55.54 days)
    Half-Life from Model Lake : 1.466E+004  hours   (610.8 days)

 Removal In Wastewater Treatment:
    Total removal:               8.36  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            30.9         1000       
   Water     21.5            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.569           3.24e+003    0          
     Persistence Time: 555 hr




                    

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