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

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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]
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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:
       Esters
       Phenols

 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

    Click to predict properties on the Chemicalize site


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