ChemSpider 2D Image | Methyl 4-[2-(3-methoxyphenyl)-2-oxoethoxy]benzoate | C17H16O5

Methyl 4-[2-(3-methoxyphenyl)-2-oxoethoxy]benzoate

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID784612

More details:






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

4-[2-(3-Méthoxyphényl)-2-oxoéthoxy]benzoate de méthyle [French] [ACD/IUPAC Name]
4-[2-(3-methoxyphenyl)-2-oxoethoxy]benzoic acid methyl ester
Benzoic acid, 4-[2-(3-methoxyphenyl)-2-oxoethoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[2-(3-methoxyphenyl)-2-oxoethoxy]benzoate [ACD/IUPAC Name]
Methyl-4-[2-(3-methoxyphenyl)-2-oxoethoxy]benzoat [German] [ACD/IUPAC Name]
4-[2-(3-Methoxy-phenyl)-2-oxo-ethoxy]-benzoic acid methyl ester
540520-63-6 [RN]
AC1LI2XL
AGN-PC-0JXRIL
c17h16o5
More...

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

AK-918/41424193 [DBID]
MLS000672941 [DBID]
SMR000272167 [DBID]
ZINC00474528 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 256.7±12.5 °C
Index of Refraction: 1.558
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.76
ACD/KOC (pH 5.5): 1139.17
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.76
ACD/KOC (pH 7.4): 1139.17
Polar Surface Area: 62 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 251.3±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-007  (Modified Grain method)
    Subcooled liquid VP: 7.6E-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):  46.72
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-010  atm-m3/mole
   Group Method:   7.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0494
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7866
   Biowin6 (MITI Non-Linear Model):   0.7704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0755
 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):  0.00101 Pa (7.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.0353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0966 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2930 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.4
      Log Koc:  2.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.640 (BCF = 4.365)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.823E+006  hours   (3.676E+005 days)
    Half-Life from Model Lake : 9.625E+007  hours   (4.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00101         12.1         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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