ChemSpider 2D Image | 2-(3-Methoxyphenyl)-2-oxoethyl 5-[(4-methoxyphenyl)amino]-5-oxopentanoate | C21H23NO6

2-(3-Methoxyphenyl)-2-oxoethyl 5-[(4-methoxyphenyl)amino]-5-oxopentanoate

  • Molecular FormulaC21H23NO6
  • Average mass385.410 Da
  • Monoisotopic mass385.152527 Da
  • ChemSpider ID1454384

More details:






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

2-(3-Methoxyphenyl)-2-oxoethyl 5-[(4-methoxyphenyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-2-oxoethyl-5-[(4-methoxyphenyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
5-[(4-Méthoxyphényl)amino]-5-oxopentanoate de 2-(3-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(4-methoxyphenyl)amino]-5-oxo-, 2-(3-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3-methoxyphenyl)-2-oxoethyl] 5-(4-methoxyanilino)-5-oxopentanoate
2-(3-METHOXYPHENYL)-2-OXOETHYL 4-[(4-METHOXYPHENYL)CARBAMOYL]BUTANOATE
2-(3-methoxyphenyl)-2-oxoethyl 5-((4-methoxyphenyl)amino)-5-oxopentanoate
356089-89-9 [RN]
4-(4-Methoxy-phenylcarbamoyl)-butyric acid 2-(3-methoxy-phenyl)-2-oxo-ethyl ester
c21h23no6

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

ZINC02256578 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.59
ACD/KOC (pH 5.5): 656.83
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.60
ACD/KOC (pH 7.4): 656.87
Polar Surface Area: 91 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 316.0±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  21.58
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.750E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -14.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2190
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8083
   Biowin6 (MITI Non-Linear Model):   0.7166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4144
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  3E+004 
   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 =  28.7913 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.458 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    :  238.1
      Log Koc:  2.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.482 (BCF = 3.031)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+013  hours   (5.608E+011 days)
    Half-Life from Model Lake : 1.468E+014  hours   (6.118E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       4.62e-007       8.92         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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