ChemSpider 2D Image | 2-Acetoxy-1,4-naphthoquinone | C12H8O4

2-Acetoxy-1,4-naphthoquinone

  • Molecular FormulaC12H8O4
  • Average mass216.189 Da
  • Monoisotopic mass216.042252 Da
  • ChemSpider ID67094

More details:

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

1,4-Dioxo-1,4-dihydro-2-naphthalenyl acetate [ACD/IUPAC Name]
1,4-Dioxo-1,4-dihydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate
1,4-Naphthalenedione, 2- (acetyloxy)-
1,4-Naphthalenedione, 2-(acetyloxy)- [ACD/Index Name]
1,4-Naphthoquinone, 2-hydroxy-, acetate
1785-65-5 [RN]
2-(Acetyloxy)-1,4-naphthalenedione
2-Acetoxy-1,4-naphthoquinone
2-Hydroxy-1,4-naphthoquinone acetate
More...

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

NCIOpen2_006803 [DBID]
NSC100542 [DBID]
ZINC01662321 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1847 (estimated with error: 89) NIST Spectra mainlib_373322, replib_47495

    • Retention Index (Linear):

      1833 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 1785655; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 364.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 164.0±27.9 °C
Index of Refraction: 1.593
Molar Refractivity: 54.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.88
ACD/KOC (pH 5.5): 216.87
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.88
ACD/KOC (pH 7.4): 216.87
Polar Surface Area: 60 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 160.2±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  3041
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  756.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -7.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8325
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8167  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6876
   Biowin6 (MITI Non-Linear Model):   0.7162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3107
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 9.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.0322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4366 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.223 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): 0.0126 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.572 (BCF = 0.2681)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.273E+006  hours   (1.364E+005 days)
    Half-Life from Model Lake : 3.571E+007  hours   (1.488E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00574         19.6         1000       
   Water     32.1            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr

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