ChemSpider 2D Image | METHYL 4-{5-[2-(3-METHOXYPHENYL)-2-OXOETHOXY]-5-OXOPENTANAMIDO}BENZOATE | C22H23NO7

METHYL 4-{5-[2-(3-METHOXYPHENYL)-2-OXOETHOXY]-5-OXOPENTANAMIDO}BENZOATE

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID3021254

More details:

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

4-({5-[2-(3-Méthoxyphényl)-2-oxoéthoxy]-5-oxopentanoyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[5-[2-(3-methoxyphenyl)-2-oxoethoxy]-1,5-dioxopentyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({5-[2-(3-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl}amino)benzoate [ACD/IUPAC Name]
METHYL 4-{5-[2-(3-METHOXYPHENYL)-2-OXOETHOXY]-5-OXOPENTANAMIDO}BENZOATE
Methyl-4-({5-[2-(3-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl}amino)benzoat [German] [ACD/IUPAC Name]
356090-10-3 [RN]
4-{4-[2-(3-Methoxy-phenyl)-2-oxo-ethoxycarbonyl]-butyrylamino}-benzoic acid methyl ester
methyl 4-[[5-[2-(3-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate

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

ZINC04543956 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.9±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.60
    ACD/KOC (pH 5.5): 1497.46
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.60
    ACD/KOC (pH 7.4): 1497.46
    Polar Surface Area: 108 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 329.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-009 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):  10.78
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -15.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2480
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8735
   Biowin6 (MITI Non-Linear Model):   0.7760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4206
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 18.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  3.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9193 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.7
      Log Koc:  2.195 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.076E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.457  days   
  Kb Half-Life at pH 7:      74.565  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.597 (BCF = 3.951)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+014  hours   (5.328E+012 days)
    Half-Life from Model Lake : 1.395E+015  hours   (5.812E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       8.55e-008       12.3         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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