ChemSpider 2D Image | o-Acetyl-p-cresol | C9H10O2

o-Acetyl-p-cresol

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID14340

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

1-(2-Hydroxy-5-methylphenyl)-1-ethanone
1-(2-hydroxy-5-methylphenyl)ethan-1-one
1-(2-Hydroxy-5-methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Hydroxy-5-methylphenyl)ethanone [ACD/IUPAC Name]
1-(2-Hydroxy-5-méthylphényl)éthanone [French] [ACD/IUPAC Name]
1450-72-2 [RN]
1-Hydroxy-2-acetyl-4-methylbenzene
2′-Hydroxy-5′-methylacetophenone
215-915-2 [EINECS]
2-Acetyl-1-hydroxy-4-methylbenzene
More...

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

A2494/0106055 [DBID]
H37601_ALDRICH [DBID]
MFCD00002380 [DBID]
NCIOpen2_000252 [DBID]
NSC26458 [DBID]
NSC63363 [DBID]
SDCCGMLS-0065880.P001 [DBID]
ZINC00088245 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1363 (estimated with error: 89) NIST Spectra mainlib_235301, replib_52003, replib_301816
    • Retention Index (Normal Alkane):

      1316 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1450722; Active phase: DB-5; Data type: Normal alkane RI; Authors: Jean, F.-I.; Garneau, F.-X.; Collin, G.J.; Bouhajib, M.; Zamir, L.O., The essential oil and glycosidically bound volatile compounds of Taxus canadensis marsh, J. Essent. Oil Res., 5, 1993, 7-11.) NIST Spectra nist ri
      2188 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1450722; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Garneau, F.X.; Bouhajib, M.; Collin, G.J.; Gagnon, M.; ApSimon, J.W., The glycosidically bound volatile compounds of Picea mariana (Mill.) B.S.P., J. Essent. Oil Res., 6, 1994, 43-46.) NIST Spectra nist ri
      2185 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1450722; Active phase: Supelcowax-10; Data type: Normal alkane RI; Authors: Jean, F.-I.; Garneau, F.-X.; Collin, G.J.; Bouhajib, M.; Zamir, L.O., The essential oil and glycosidically bound volatile compounds of Taxus canadensis marsh, J. Essent. Oil Res., 5, 1993, 7-11.) NIST Spectra nist ri
      2178 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Heat rate: 50 K/min; Start T: 30 C; End T: 240 C; Start time: 10 min; CAS no: 1450722; Active phase: DB-Wax; Carrier gas: 30; Data type: Normal alkane RI; Authors: Pfannhauser, W., Fluchtige Verbindungen aus extrudaten von triticale, Deutsche Lebensmittel-Rundschau, 86(3), 1990, 69-72.) NIST Spectra nist ri
    • Retention Index (Linear):

      1285 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 1450722; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      1336 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 10 min; Start time: 2 min; CAS no: 1450722; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Milos, M.; Radonic, A., Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in Croatia, Food Chem., 68, 2000, 333-338.) 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: 243.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 99.8±14.4 °C
Index of Refraction: 1.546
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.34
ACD/KOC (pH 5.5): 428.32
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.31
ACD/KOC (pH 7.4): 427.96
Polar Surface Area: 37 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 135.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0589  (Modified Grain method)
    MP  (exp database):  50 deg C
    BP  (exp database):  210 deg C
    Subcooled liquid VP: 0.0999 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):  2038
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-006  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -4.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8534
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.5496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2127
 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):  13.3 Pa (0.0999 mm Hg)
  Log Koa (Koawin est  ): 6.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6206 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (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 = 0.399 (BCF = 2.504)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      506.5  hours   (21.11 days)
    Half-Life from Model Lake :       5629  hours   (234.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.665           6.82         1000       
   Water     27.1            360          1000       
   Soil      72              720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 449 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0589  (Modified Grain method)
    MP  (exp database):  50 deg C
    BP  (exp database):  210 deg C
    Subcooled liquid VP: 0.0999 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):  2038
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-006  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -4.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8534
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.5496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2127
 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):  13.3 Pa (0.0999 mm Hg)
  Log Koa (Koawin est  ): 6.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6206 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (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 = 0.399 (BCF = 2.504)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      506.5  hours   (21.11 days)
    Half-Life from Model Lake :       5629  hours   (234.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.665           6.82         1000       
   Water     27.1            360          1000       
   Soil      72              720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 449 hr




                    

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