ChemSpider 2D Image | tert-butyl 4-acetylbenzoate | C13H16O3

tert-butyl 4-acetylbenzoate

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID13526109

More details:

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

105580-41-4 [RN]
2-Methyl-2-propanyl 4-acetylbenzoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-acetylbenzoat [German] [ACD/IUPAC Name]
4-Acétylbenzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-acetyl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 4-acetylbenzoate
[105580-41-4] [RN]
4-Acetyl-benzoic acid tert-butyl ester
AGN-PC-00O78K
AKOS015890896
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 326.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 142.0±23.2 °C
    Index of Refraction: 1.506
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.00
    ACD/KOC (pH 5.5): 1615.35
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.00
    ACD/KOC (pH 7.4): 1615.35
    Polar Surface Area: 43 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 208.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000612  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  121.2
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.8562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6204
   Biowin6 (MITI Non-Linear Model):   0.5995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4182
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 8.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  3.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.0024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3530 E-12 cm3/molecule-sec
      Half-Life =     7.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.1
      Log Koc:  1.945 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.398E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.383  days   
  Kb Half-Life at pH 7:       1.571  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.671 (BCF = 4.685)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8122  hours   (338.4 days)
    Half-Life from Model Lake : 8.873E+004  hours   (3697 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.594           190          1000       
   Water     15.2            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.26            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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