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Search term: MF = 'C_{21}H_{21}NO_{7}'
ChemSpider 2D Image | METHYL 4-{4-[2-(3-METHOXYPHENYL)-2-OXOETHOXY]-4-OXOBUTANAMIDO}BENZOATE | C21H21NO7

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

  • Molecular FormulaC21H21NO7
  • Average mass399.394 Da
  • Monoisotopic mass399.131805 Da
  • ChemSpider ID1454342

More details:

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

4-({4-[2-(3-Méthoxyphényl)-2-oxoéthoxy]-4-oxobutanoyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]-1,4-dioxobutyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-oxobutanoyl}amino)benzoate [ACD/IUPAC Name]
METHYL 4-{4-[2-(3-METHOXYPHENYL)-2-OXOETHOXY]-4-OXOBUTANAMIDO}BENZOATE
Methyl-4-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-oxobutanoyl}amino)benzoat [German] [ACD/IUPAC Name]
356089-75-3 [RN]
4-{3-[2-(3-Methoxy-phenyl)-2-oxo-ethoxycarbonyl]-propionylamino}-benzoic acid methyl ester
methyl 4-(4-(2-(3-methoxyphenyl)-2-oxoethoxy)-4-oxobutanamido)benzoate
methyl 4-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate

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

ZINC02256504 [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: 623.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 330.9±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.44
    ACD/KOC (pH 5.5): 949.85
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.44
    ACD/KOC (pH 7.4): 949.85
    Polar Surface Area: 108 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 313.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  34.62
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.156E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -15.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2547
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9897  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8658
   Biowin6 (MITI Non-Linear Model):   0.7717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4466
 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):  3.19E-007 Pa (2.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41 
       Octanol/air (Koa) model:  1.63E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2120 E-12 cm3/molecule-sec
      Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.97
      Log Koc:  1.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.781E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.310  days   
  Kb Half-Life at pH 7:     103.104  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.219 (BCF = 1.654)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.669E+014  hours   (6.955E+012 days)
    Half-Life from Model Lake : 1.821E+015  hours   (7.587E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       3.49e-008       14.9         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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