ChemSpider 2D Image | Phthiocol | C11H8O3

Phthiocol

  • Molecular FormulaC11H8O3
  • Average mass188.179 Da
  • Monoisotopic mass188.047348 Da
  • ChemSpider ID10430996

More details:

Featured data source
The Merck Index Online

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

1,4-Naphthalenedione, 2-hydroxy-3-methyl- [ACD/Index Name]
207-594-2 [EINECS]
2-hydroxy-3-methyl-1,4-dihydronaphthalene-1,4-dione
2-HYDROXY-3-METHYL-1,4-NAPHTHALENEDIONE
2-Hydroxy-3-methyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Hydroxy-3-methyl-1,4-naphthoquinone [ACD/IUPAC Name]
2-Hydroxy-3-méthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-hydroxy-3-methylnaphthalene-1,4-dione
483-55-6 [RN]
8R72C50E69
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1710 (estimated with error: 89) NIST Spectra mainlib_243286, replib_22331

    • Retention Index (Normal Alkane):

      1619.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 483556; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) 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: 342.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 175.2±24.4 °C
Index of Refraction: 1.646
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 57.23
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 54 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 135.5±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) =  1.32
    Log Kow (Exper. database match) =  1.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-008  (Modified Grain method)
    MP  (exp database):  173.5 deg C
    Subcooled liquid VP: 1.59E-006 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):  4740
       log Kow used: 1.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (exp database)
  Log Kaw used:  -6.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8303
   Biowin2 (Non-Linear Model)     :   0.6337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5822
   Biowin6 (MITI Non-Linear Model):   0.5656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2762
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 8.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  2.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.00199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5002 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.435 (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 = -0.616 (BCF = 0.2421)
       log Kow used: 1.20 (expkow database)

 Volatilization from Water:
    Henry LC:  3.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+005  hours   (8760 days)
    Half-Life from Model Lake : 2.294E+006  hours   (9.557E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.179           10.2         1000       
   Water     34              360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 566 hr

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