ChemSpider 2D Image | 1-(4-Hydroxy-3-methylphenyl)ethanone | C9H10O2

1-(4-Hydroxy-3-methylphenyl)ethanone

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID63323

More details:






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

1-(4-Hydroxy-3-methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methylphenyl)ethanone [ACD/IUPAC Name]
1-(4-Hydroxy-3-méthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-hydroxy-3-methylphenyl)- [ACD/Index Name]
02/08/0876
1-(4-hydroxy-3-methylphenyl)ethan-1-one
1-acetyl-4-hydroxy-3-methylbenzene
2/8/876
212-880-5 [EINECS]
3'-Methyl-4'-Hydroxy Acetophenone
More...

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

AO-800/41069724 [DBID]
H38004_ALDRICH [DBID]
MFCD00002231 [DBID]
NSC63365 [DBID]
ZINC00164888 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1363 (estimated with error: 89) NIST Spectra mainlib_235303, replib_117729, replib_133501
      1323 (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: 50 C; End T: 240 C; Start time: 3 min; CAS no: 876028; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Kartal N.; Sokmen M.; Tepe B.; Daferera D.; Polissiou M.; Sokmen A., Investigation of the antioxidant properties of Ferula orientalis L. using a suitable extraction procedure, Food Chem., 100, 2007, 584-589.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1292 (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: 6 K/min; Start T: 40 C; End T: 250 C; Start time: 5 min; CAS no: 876028; Active phase: PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ramalho, P.S.; de Freitas, V.A.P.; Macedo, A.; Silva, G.; Silva, A.M.S., Volatile components of Cistus ladanifer leaves, Flavour Fragr. J., 14, 1999, 300-302.) NIST Spectra nist ri
      2179 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 10 min; CAS no: 876028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Analysis of volatile components isolated from Hawaiian green coffee beans (Coffea arabica L.), Flavour Fragr. J., 17, 2002, 349-351.) NIST Spectra nist ri
      2241 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 C(5min) => 3C/min => 200C(4min) => 3C/min => 250C; CAS no: 876028; Active phase: Supelcowax-10; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Ramalho, P.S.; de Freitas, V.A.P.; Macedo, A.; Silva, G.; Silva, A.M.S., Volatile components of Cistus ladanifer leaves, Flavour Fragr. J., 14, 1999, 300-302.) 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: 301.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 127.3±14.9 °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: 1.88
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.50
ACD/KOC (pH 5.5): 269.96
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.28
ACD/KOC (pH 7.4): 251.07
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) =  1.74

 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):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00506 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):  9392
       log Kow used: 1.74 (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 :   1.13E-009  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.334E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.075
      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):  0.675 Pa (0.00506 mm Hg)
  Log Koa (Koawin est  ): 9.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-006 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.0228 

 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): 0.000258 (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 = -0.200 (BCF = 0.6315)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.983E+005  hours   (2.076E+004 days)
    Half-Life from Model Lake : 5.436E+006  hours   (2.265E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0278          6.82         1000       
   Water     26.3            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 663 hr




                    

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