ChemSpider 2D Image | Ethyl (2-tert-butyl-5-methylphenoxy)acetate | C15H22O3

Ethyl (2-tert-butyl-5-methylphenoxy)acetate

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID610544

More details:

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

[5-Méthyl-2-(2-méthyl-2-propanyl)phénoxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-(1,1-dimethylethyl)-5-methylphenoxy]-, ethyl ester [ACD/Index Name]
Ethyl (2-tert-butyl-5-methylphenoxy)acetate
Ethyl [5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetate [ACD/IUPAC Name]
Ethyl-[5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetat [German] [ACD/IUPAC Name]
ethyl 2-(2-tert-butyl-5-methylphenoxy)acetate
ethyl 2-[2-(tert-butyl)-5-methylphenoxy]acetate

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

BIM-0032622.P001 [DBID]
CBMicro_032558 [DBID]
ZINC00080663 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 337.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 139.4±19.2 °C
Index of Refraction: 1.488
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 960.05
ACD/KOC (pH 5.5): 4746.00
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 960.05
ACD/KOC (pH 7.4): 4746.00
Polar Surface Area: 36 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 249.4±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000222  (Modified Grain method)
    Subcooled liquid VP: 0.000878 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):  2.991
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-005  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -3.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8052
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7406
   Biowin6 (MITI Non-Linear Model):   0.7447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0726
 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):  0.117 Pa (0.000878 mm Hg)
  Log Koa (Koawin est  ): 7.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000925 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.000858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4130 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1279
      Log Koc:  3.107 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.813 (BCF = 650.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.25  hours   (1.969 days)
    Half-Life from Model Lake :      648.1  hours   (27 days)

 Removal In Wastewater Treatment:
    Total removal:              59.41  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.44  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           3.6          1000       
   Water     14              900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  12              8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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