ChemSpider 2D Image | Methyl 4-{[4-(1-acetoxypropyl)-2-methoxyphenoxy]methyl}benzoate | C21H24O6

Methyl 4-{[4-(1-acetoxypropyl)-2-methoxyphenoxy]methyl}benzoate

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID2199428

More details:






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

4-{[4-(1-Acétoxypropyl)-2-méthoxyphénoxy]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[1-(acetyloxy)propyl]-2-methoxyphenoxy]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[4-(1-acetoxypropyl)-2-methoxyphenoxy]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[4-(1-acetoxypropyl)-2-methoxyphenoxy]methyl}benzoat [German] [ACD/IUPAC Name]
443895-08-7 [RN]
AC1MFULA
AGN-PC-0K3S9Z
C21H24O6
MCULE-6923320471
methyl 4-((4-(1-acetoxypropyl)-2-methoxyphenoxy)methyl)benzoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 483.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 209.5±28.8 °C
Index of Refraction: 1.539
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 771.75
ACD/KOC (pH 5.5): 4059.35
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 771.75
ACD/KOC (pH 7.4): 4059.35
Polar Surface Area: 71 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 322.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1.225
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.920E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1824
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9226  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7253
   Biowin6 (MITI Non-Linear Model):   0.6896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6013
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6080 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4164
      Log Koc:  3.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.177E-001  L/mol-sec
  Kb Half-Life at pH 8:      68.150  days   
  Kb Half-Life at pH 7:       1.866  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.517 (BCF = 328.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.489E+007  hours   (1.037E+006 days)
    Half-Life from Model Lake : 2.715E+008  hours   (1.131E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000494        4.46         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.84            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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