ChemSpider 2D Image | 4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate | C23H26O6

4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate

  • Molecular FormulaC23H26O6
  • Average mass398.449 Da
  • Monoisotopic mass398.172943 Da
  • ChemSpider ID14180709

More details:

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

4-{[6-(Acryloyloxy)hexyl]oxy}benzoate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate
4-Methoxyphenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate
4-Methoxyphenyl 4-{[6-(acryloyloxy)hexyl]oxy}benzoate [ACD/IUPAC Name]
4-Methoxyphenyl-4-{[6-(acryloyloxy)hexyl]oxy}benzoat [German] [ACD/IUPAC Name]
82200-53-1 [RN]
Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 4-methoxyphenyl ester [ACD/Index Name]
4-(6-acryloyloxyhexyloxy)benzoic acid 4-methoxyphenyl ester
4-[[6-[(1-Oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoic Acid-4-methoxyphenyl Ester
4-methoxyphenyl 4-(6-(acryloyloxy)hexyloxy)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 539.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 233.1±28.8 °C
    Index of Refraction: 1.537
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9277.41
    ACD/KOC (pH 5.5): 24069.86
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9277.41
    ACD/KOC (pH 7.4): 24069.86
    Polar Surface Area: 71 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 351.5±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  0.05617
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1700
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9859
   Biowin6 (MITI Non-Linear Model):   0.9006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6282
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  9.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5384 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.683E+004
      Log Koc:  4.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.018E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.771  days   
  Kb Half-Life at pH 7:       2.157  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.579 (BCF = 3796)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.038E+006  hours   (2.099E+005 days)
    Half-Life from Model Lake : 5.496E+007  hours   (2.29E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00423         4            1000       
   Water     5.21            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  37.3            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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