ChemSpider 2D Image | 4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 2-ethylhexanoate | C18H28O3

4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 2-ethylhexanoate

  • Molecular FormulaC18H28O3
  • Average mass292.413 Da
  • Monoisotopic mass292.203857 Da
  • ChemSpider ID3610698

More details:

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

2-Éthylhexanoate de 4-hydroxy-3-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 2-ethylhexanoate [ACD/IUPAC Name]
4-Hydroxy-3-(2-methyl-2-propanyl)phenyl-2-ethylhexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 2-ethyl-, 3-(1,1-dimethylethyl)-4-hydroxyphenyl ester [ACD/Index Name]
(3-tert-butyl-4-hydroxyphenyl) (2R)-2-ethylhexanoate
(3-tert-butyl-4-hydroxyphenyl) 2-ethylhexanoate
2-ethylhexanoic acid (3-tert-butyl-4-hydroxy-phenyl) ester
3-(tert-butyl)-4-hydroxyphenyl 2-ethylhexanoate
3-tert-butyl-4-hydroxyphenyl 2-ethylhexanoate
723758-52-9 [RN]

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

AN-652/42190814 [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: 389.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 149.7±18.7 °C
    Index of Refraction: 1.499
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7157.55
    ACD/KOC (pH 5.5): 19990.83
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7154.90
    ACD/KOC (pH 7.4): 19983.41
    Polar Surface Area: 47 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 291.6±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) =  5.89
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  368.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  125.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
        Subcooled liquid VP: 1.19E-005 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):  0.48
           log Kow used: 5.89 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.8908 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.53E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.459E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.89  (KowWin est)
      Log Kaw used:  -5.409  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.299
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8228
       Biowin2 (Non-Linear Model)     :   0.9814
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8358  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8101  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4915
       Biowin6 (MITI Non-Linear Model):   0.3759
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3093
     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):  0.00159 Pa (1.19E-005 mm Hg)
      Log Koa (Koawin est  ): 11.299
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00189 
           Octanol/air (Koa) model:  0.0489 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0639 
           Mackay model           :  0.131 
           Octanol/air (Koa) model:  0.796 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.3770 E-12 cm3/molecule-sec
          Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.528 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.313E+004
          Log Koc:  4.520 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.579E-003  L/mol-sec
      Kb Half-Life at pH 8:       4.796  years  
      Kb Half-Life at pH 7:      47.961  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.387 (BCF = 2438)
           log Kow used: 5.89 (estimated)
     Volatilization from Water:
        Henry LC:  9.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.051E+004  hours   (437.8 days)
        Half-Life from Model Lake : 1.148E+005  hours   (4782 days)
     Removal In Wastewater Treatment:
        Total removal:              91.62  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    90.86  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       0.252           7.06         1000       
       Water     8               360          1000       
       Soil      42.1            720          1000       
       Sediment  49.7            3.24e+003    0          
         Persistence Time: 973 hr

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