ChemSpider 2D Image | Phlorone | C8H8O2

Phlorone

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID8394

More details:

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

137-18-8 [RN]
2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl- [ACD/Index Name]
2,5-Dimethyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Dimethyl-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Diméthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Dimethylbenzoquinone
2,5-dimethylcyclohexa-2,5-diene-1,4-dione
2,5-dimethyl-p-benzoquinone
2,5-Dimethylquinone
205-283-6 [EINECS]
More...

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

2041348 [DBID]
39579_FLUKA [DBID]
AI3-61044 [DBID]
AIDS058041 [DBID]
AIDS-058041 [DBID]
CCRIS 4693 [DBID]
CCRIS 7150 [DBID]
NCI60_001078 [DBID]
NSC 15309 [DBID]
NSC15309 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1205 (estimated with error: 57) NIST Spectra mainlib_231805, replib_134191, replib_118936

    • Retention Index (Linear):

      1129 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.325 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 137188; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hill, V.M.; Isaacs, N.S.; Ledward, D.A.; Ames, J.M., Effect of high hydrostatic pressure on the volatile components of a glucose-lysine model system, J. Agric. Food Chem., 47, 1999, 3675-3681.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 200.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 71.1±17.4 °C
Index of Refraction: 1.511
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.60
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.60
Polar Surface Area: 34 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 122.0±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) =  1.34
    Log Kow (Exper. database match) =  1.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0241  (Modified Grain method)
    Subcooled liquid VP: 0.0402 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):  7010
       log Kow used: 1.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.159E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (exp database)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6964
   Biowin2 (Non-Linear Model)     :   0.5422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5558
   Biowin6 (MITI Non-Linear Model):   0.5885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2539
 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):  5.36 Pa (0.0402 mm Hg)
  Log Koa (Koawin est  ): 8.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-007 
       Octanol/air (Koa) model:  3.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-005 
       Mackay model           :  4.48E-005 
       Octanol/air (Koa) model:  0.00304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5625 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.953 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 3.25E-005 (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 = 0.286 (BCF = 1.93)
       log Kow used: 1.28 (expkow database)

 Volatilization from Water:
    Henry LC:  3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+005  hours   (9488 days)
    Half-Life from Model Lake : 2.484E+006  hours   (1.035E+005 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       0.0595          6            1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 597 hr

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