ChemSpider 2D Image | 2-(3-Methoxyphenyl)-2-oxoethyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate | C21H23NO5

2-(3-Methoxyphenyl)-2-oxoethyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID1453275

More details:






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

2-(3-Methoxyphenyl)-2-oxoethyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-2-oxoethyl-4-[(3,4-dimethylphenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[(3,4-Diméthylphényl)amino]-4-oxobutanoate de 2-(3-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(3,4-dimethylphenyl)amino]-4-oxo-, 2-(3-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
524045-76-9 [RN]
C21H23NO5
N-(3,4-Dimethyl-phenyl)-succinamic acid 2-(3-methoxy-phenyl)-2-oxo-ethyl ester

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

ZINC02253927 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.6±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.07
ACD/KOC (pH 5.5): 1334.20
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.08
ACD/KOC (pH 7.4): 1334.26
Polar Surface Area: 82 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 308.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-011  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  9.677
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -13.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2041
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2385  (months      )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6856
   Biowin6 (MITI Non-Linear Model):   0.5281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1870
 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):  5.56E-007 Pa (4.17E-009 mm Hg)
  Log Koa (Koawin est  ): 16.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4 
       Octanol/air (Koa) model:  6.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0128 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  485.6
      Log Koc:  2.686 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.381E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.869  days   
  Kb Half-Life at pH 7:     108.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.884 (BCF = 7.655)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.461E+011  hours   (3.525E+010 days)
    Half-Life from Model Lake :  9.23E+012  hours   (3.846E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.13e-006       4.84         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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