ChemSpider 2D Image | 4-Methoxyphenyl 4-octylbenzoate | C22H28O3

4-Methoxyphenyl 4-octylbenzoate

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID2034452

More details:






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

4-Methoxyphenyl 4-octylbenzoate [ACD/IUPAC Name]
4-Methoxyphenyl-4-octylbenzoat [German] [ACD/IUPAC Name]
4-Octylbenzoate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-octyl-, 4-methoxyphenyl ester [ACD/Index Name]
(4-methoxyphenyl) 4-octylbenzoate
4-methoxyphenyl 4-octylbenzoate (en)
681468-89-3 [RN]
AC1MBN8G
AGN-PC-0KKJCU
AKOS004908253
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 467.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 200.9±21.4 °C
Index of Refraction: 1.532
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 402454.06
ACD/KOC (pH 5.5): 357625.25
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 402454.06
ACD/KOC (pH 7.4): 357625.25
Polar Surface Area: 36 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 328.7±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 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):  0.005982
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.560E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -3.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0546
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5456
   Biowin6 (MITI Non-Linear Model):   0.4795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0202
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5715 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+005
      Log Koc:  5.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.033E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.453  days   
  Kb Half-Life at pH 7:       1.080  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.158 (BCF = 1439)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      179.3  hours   (7.47 days)
    Half-Life from Model Lake :       2110  hours   (87.94 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.26            8.4          1000       
   Water     4.01            360          1000       
   Soil      30.2            720          1000       
   Sediment  65.5            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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