ChemSpider 2D Image | Methyl 4-acetylbenzoate | C10H10O3

Methyl 4-acetylbenzoate

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID121635

More details:

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

3609-53-8 [RN]
4-Acetobenzoic acid methyl ester
4-Acétylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-acetyl-, methyl ester [ACD/Index Name]
Methyl 4-acetylbenzoate [ACD/IUPAC Name]
Methyl-4-acetylbenzoat [German] [ACD/IUPAC Name]
MFCD00216474 [MDL number]
[3609-53-8] [RN]
144163-97-3 [RN]
25177-85-9 [RN]
More...

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

3S3D53J4NT [DBID]
544302_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC49140 [DBID]
UNII:3S3D53J4NT [DBID]
UNII-3S3D53J4NT [DBID]
ZINC01397331 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1409 (estimated with error: 89) NIST Spectra mainlib_234984

    • Retention Index (Linear):

      1439 (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: 15 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 0.2 min; CAS no: 3609538; Active phase: HP-1; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Caviglioli, G.; Valeria, P.; Brunella, P.; Sergio, C.; Attilia, A.; Gaetano, B., Identification of degradation products of Ibuprofen arising from oxidative and thermal treatments, J. Pharm. Biomed. Anal., 30, 2002, 499-509.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 295.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 129.3±22.7 °C
Index of Refraction: 1.517
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.33
ACD/KOC (pH 5.5): 210.11
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.33
ACD/KOC (pH 7.4): 210.11
Polar Surface Area: 43 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 158.9±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00586  (Modified Grain method)
    Subcooled liquid VP: 0.0103 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):  2892
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-008  atm-m3/mole
   Group Method:   3.70E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.751E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -5.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7974  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6772
   Biowin6 (MITI Non-Linear Model):   0.7651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0752
 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):  1.37 Pa (0.0103 mm Hg)
  Log Koa (Koawin est  ): 7.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-006 
       Octanol/air (Koa) model:  3.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-005 
       Mackay model           :  0.000175 
       Octanol/air (Koa) model:  0.000246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7127 E-12 cm3/molecule-sec
      Half-Life =    15.007 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.65
      Log Koc:  1.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.880E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.677  days   
  Kb Half-Life at pH 7:     206.768  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.378 (BCF = 0.4186)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.112E+004  hours   (880.2 days)
    Half-Life from Model Lake : 2.306E+005  hours   (9607 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  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       0.698           360          1000       
   Water     29.8            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 616 hr

Click to predict properties on the Chemicalize site


Advertisement