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ChemSpider 2D Image | Glycolophenone | C8H8O2

Glycolophenone

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID61765

More details:






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

209-480-8 [EINECS]
2-Hydroxy-1-phenylethanon [German] [ACD/IUPAC Name]
2-Hydroxy-1-phenylethanone [ACD/IUPAC Name]
2-Hydroxy-1-phényléthanone [French] [ACD/IUPAC Name]
2-Hydroxyacetophenone
582-24-1 [RN]
Benzoylcarbinol
Ethanone, 2-hydroxy-1-phenyl- [ACD/Index Name]
Glycolophenone
HYDROXYACETOPHENONE
More...

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

DQ1N9R01IA [DBID]
MFCD00041829 [DBID]
445134_ALDRICH [DBID]
AI3-15121 [DBID]
c0276 [DBID]
C07189 [DBID]
CCRIS 4693 [DBID]
NSC 171232 [DBID]
NSC171232 [DBID]
UNII:DQ1N9R01IA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-31882]
    • Safety:

      20/21/36/37/39 Novochemy [NC-31882]
      26-37 Alfa Aesar 42013
      36/37/38 Alfa Aesar 42013
      36/37/38 Novochemy [NC-31882]
      GHS07; GHS09 Novochemy [NC-31882]
      H315-H319-H335 Alfa Aesar 42013
      H332; H403 Novochemy [NC-31882]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-31882]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 42013
      R52/53 Novochemy [NC-31882]
      Warning Alfa Aesar 42013
      Warning Novochemy [NC-31882]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 42013
      WARNING: Irritates skin and eyes Alfa Aesar 42013
    • Chemical Class:

      A monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. ChEBI CHEBI:28341, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28341
  • Gas Chromatography
    • Retention Index (Kovats):

      1272 (estimated with error: 89) NIST Spectra mainlib_231630, replib_118819
    • Retention Index (Normal Alkane):

      1152 (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: 3 K/min; Start T: 60 C; End T: 230 C; CAS no: 582241; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Limberger, R.P.; Sobral, M.; Henriques, A.T., Intraspecific volatile oil variation in Myrceugenia cucullata (Myrtaceae), Biochem. Syst. Ecol., 33, 2005, 287-293.) NIST Spectra nist ri
    • Retention Index (Linear):

      1160 (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: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 582241; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Papandreou, V.; Magiatis, P.; Chinou, I.; Kalpoutzakis, E.; Skaltsounis, A.-L.; Tsarbopoulos, A., Volatiles with antimicrobial activity from the roots of Greek Paeonia taxa, J. Ethnopharmacol., 81, 2002, 101-104.) NIST Spectra nist ri
      1762 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 582241; Active phase: OV-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Bonvehi, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 221, 2005, 19-29.) NIST Spectra nist ri
      1771 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 582241; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 244.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 100.4±12.4 °C
Index of Refraction: 1.551
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 66.81
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.81
Polar Surface Area: 37 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 118.5±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000408  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 0.00172 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):  1.864e+005
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0729e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-006  atm-m3/mole
   Group Method:   2.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -4.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9764
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0578  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6765
   Biowin6 (MITI Non-Linear Model):   0.8120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3440
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 4.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  6.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  5.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3692 E-12 cm3/molecule-sec
      Half-Life =     2.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      447.7  hours   (18.65 days)
    Half-Life from Model Lake :       4982  hours   (207.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.15            58.8         1000       
   Water     45.3            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 368 hr




                    

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