ChemSpider 2D Image | 3-ACETYLPHENOL | C8H8O2

3-ACETYLPHENOL

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID8174

More details:






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

1-(3-Hydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Hydroxyphenyl)ethanone [ACD/IUPAC Name]
1-(3-Hydroxyphényl)éthanone [French] [ACD/IUPAC Name]
121-71-1 [RN]
3-ACETYLPHENOL
3-Hydroxyacetophenone
3-HYDROXY-ACETOPHENONE
Ethanone, 1- (3-hydroxyphenyl)-
Ethanone, 1-(3-hydroxyphenyl)- [ACD/Index Name]
m-Acetylphenol
More...

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

328103_ALDRICH [DBID]
54170_FLUKA [DBID]
AI3-14650 [DBID]
AIDS017967 [DBID]
AIDS-017967 [DBID]
H18801_ALDRICH [DBID]
MFCD00002298 [DBID]
NSC 2440 [DBID]
NSC2440 [DBID]
ZINC00157435 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1250 (estimated with error: 89) NIST Spectra mainlib_134251, replib_228053, replib_163204
      1358.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 121711; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1438.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 121711; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) 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: 277.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 115.8±15.2 °C
Index of Refraction: 1.552
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.40
ACD/KOC (pH 5.5): 159.69
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.26
ACD/KOC (pH 7.4): 156.88
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 119.4±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) =  1.19
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    MP  (exp database):  96 deg C
    BP  (exp database):  296 deg C
    Subcooled liquid VP: 0.000823 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):  2.147e+004
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9805e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   1.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.8221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9322  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5223
   Biowin6 (MITI Non-Linear Model):   0.6028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0636
 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):  0.11 Pa (0.000823 mm Hg)
  Log Koa (Koawin est  ): 8.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000987 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2895 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.82
      Log Koc:  1.874 

 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 = -0.470 (BCF = 0.3391)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.098E+005  hours   (2.124E+004 days)
    Half-Life from Model Lake : 5.562E+006  hours   (2.317E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0282          18           1000       
   Water     30.7            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 634 hr




                    

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