ChemSpider 2D Image | 2-(4-Octylphenyl)ethyl acetate | C18H28O2

2-(4-Octylphenyl)ethyl acetate

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID9657599

More details:

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

162358-04-5 [RN]
2-(4-Octylphenyl)ethyl acetate [ACD/IUPAC Name]
2-(4-Octylphenyl)ethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-(4-octylphényl)éthyle [French] [ACD/IUPAC Name]
benzeneethanol, 4-octyl-, 1-acetate
Benzeneethanol, 4-octyl-, acetate [ACD/Index Name]
4-Octyl-benzeneethanol acetate
4-Octylphenethyl acetate
566198-28-5 [RN]
93106-60-6 [RN]
More...

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

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 369.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 115.1±17.6 °C
    Index of Refraction: 1.491
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.48
    ACD/LogD (pH 5.5): 6.72
    ACD/BCF (pH 5.5): 74737.41
    ACD/KOC (pH 5.5): 107166.45
    ACD/LogD (pH 7.4): 6.72
    ACD/BCF (pH 7.4): 74737.41
    ACD/KOC (pH 7.4): 107166.45
    Polar Surface Area: 26 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 290.6±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  0.04222
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   4.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -2.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0079
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8772  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5017
   Biowin6 (MITI Non-Linear Model):   0.5667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0877
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 8.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4621 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.038E+004
      Log Koc:  4.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.490E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.837  days   
  Kb Half-Life at pH 7:       1.474  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.849 (BCF = 706.1)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      24.07  hours   (1.003 days)
    Half-Life from Model Lake :        402  hours   (16.75 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.499           13.9         1000       
   Water     4.94            360          1000       
   Soil      30.9            720          1000       
   Sediment  63.6            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement