ChemSpider 2D Image | Ethyl 3-(4-methoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoate | C22H27NO7

Ethyl 3-(4-methoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoate

  • Molecular FormulaC22H27NO7
  • Average mass417.452 Da
  • Monoisotopic mass417.178741 Da
  • ChemSpider ID3578650

More details:

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

3-(4-Méthoxyphényl)-3-[(3,4,5-triméthoxybenzoyl)amino]propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-methoxy-β-[(3,4,5-trimethoxybenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-(4-methoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoate [ACD/IUPAC Name]
Ethyl-3-(4-methoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoat [German] [ACD/IUPAC Name]
3-(4-Methoxy-phenyl)-3-(3,4,5-trimethoxy-benzoylamino)-propionic acid ethyl ester
ethyl 3-(4-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoate
ethyl 3-(4-methoxyphenyl)-3-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}propanoate

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

A2899/0122109 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.6±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.29
ACD/KOC (pH 5.5): 708.04
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.29
ACD/KOC (pH 7.4): 708.04
Polar Surface Area: 92 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 356.7±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  7.172
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.790E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4608
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1302  (months      )
   Biowin4 (Primary Survey Model) :   3.9883  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8619
   Biowin6 (MITI Non-Linear Model):   0.7381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2667
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 18.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  2.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9659 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 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    :  2.481E+004
      Log Koc:  4.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.574 (BCF = 37.48)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.922E+013  hours   (2.468E+012 days)
    Half-Life from Model Lake :  6.46E+014  hours   (2.692E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.01e-007       1.93         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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