ChemSpider 2D Image | Ethyl (4-methylphenyl)acetate | C11H14O2

Ethyl (4-methylphenyl)acetate

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID75937

More details:






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

(4-Méthylphényl)acétate d'éthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methyl-, ethyl ester [ACD/Index Name]
Ethyl (4-methylphenyl)acetate [ACD/IUPAC Name]
Ethyl-(4-methylphenyl)acetat [German] [ACD/IUPAC Name]
[14062-19-2]
10472-24-9 [RN]
14062-19-2 [RN]
237-904-1 [EINECS]
41062-19-2 [RN]
4-Methylphenylacetic acid ethyl ester
More...

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

297852_ALDRICH [DBID]
MFCD00009181 [DBID]
NSC46878 [DBID]
ZINC00166874 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 109.4±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.52
ACD/KOC (pH 5.5): 790.73
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.52
ACD/KOC (pH 7.4): 790.73
Polar Surface Area: 26 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 175.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0226  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  121.8
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.351E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9462
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7958  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5941
   Biowin6 (MITI Non-Linear Model):   0.7188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  3.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3370 E-12 cm3/molecule-sec
      Half-Life =     1.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.4
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.702 (BCF = 50.33)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.12  hours   (1.63 days)
    Half-Life from Model Lake :      538.7  hours   (22.45 days)

 Removal In Wastewater Treatment:
    Total removal:               7.88  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.67  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            35           1000       
   Water     23.9            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.501           3.24e+003    0          
     Persistence Time: 462 hr




                    

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