ChemSpider 2D Image | AM7700000 | C8H8O3

AM7700000

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID9859

More details:

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

1-(2,5-dihydroxyphenyl)ethan-1-one
1-(2,5-Dihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2,5-Dihydroxyphenyl)ethanone [ACD/IUPAC Name]
1-(2,5-Dihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
2',5'-Dihydroxy acetophenone
2',5'-Dihydroxyacetophenone
2,5-Dihydroxyphenyl methyl ketone
207-716-4 [EINECS]
2-Acetyl-1,4-dihydroxybenzene
2-Acetylhydroquinone
More...

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

K1H7QH11ZH [DBID]
MFCD00002343 [DBID]
37460_FLUKA [DBID]
89415_FLUKA [DBID]
AI3-18221 [DBID]
BRN 0637903 [DBID]
CCRIS 4693 [DBID]
D107603_ALDRICH [DBID]
ghl.PDMitscherleg0.355 [DBID]
NSC 3759 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A12185
      36/37/38 Alfa Aesar A12185
      H315-H319-H335 Alfa Aesar A12185
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12185
      Warning Alfa Aesar A12185
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12185
  • Gas Chromatography

    • Retention Index (Kovats):

      1470 (estimated with error: 89) NIST Spectra mainlib_235121, replib_70328, replib_289208

    • Retention Index (Normal Alkane):

      2162 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 90 min; CAS no: 490788; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fujioka, K.; Shibamoto, T., Quantitation of volatiles and nonvolatile acids in an extract from coffee beverages: correlation with antioxidant activity, J. Agric. Food Chem., 54, 2006, 6054-6058.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 329.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 167.1±20.2 °C
Index of Refraction: 1.595
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.49
ACD/KOC (pH 5.5): 174.21
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.45
ACD/KOC (pH 7.4): 173.57
Polar Surface Area: 58 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 117.8±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00032 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):  1.507e+004
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   1.65E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9136
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5307
   Biowin6 (MITI Non-Linear Model):   0.5801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2398
 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):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 9.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  0.00138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  0.0997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2971 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = -0.393 (BCF = 0.405)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.389E+006  hours   (2.246E+005 days)
    Half-Life from Model Lake : 5.879E+007  hours   (2.45E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00281         12.1         1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 650 hr

Click to predict properties on the Chemicalize site


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