ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-2-oxoethyl 4-methyl-3-(propionylamino)benzoate | C21H23NO4

2-(3,4-Dimethylphenyl)-2-oxoethyl 4-methyl-3-(propionylamino)benzoate

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID1025602

More details:






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

2-(3,4-Dimethylphenyl)-2-oxoethyl 4-methyl-3-(propionylamino)benzoate [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-2-oxoethyl-4-methyl-3-(propionylamino)benzoat [German] [ACD/IUPAC Name]
4-Méthyl-3-(propionylamino)benzoate de 2-(3,4-diméthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-3-[(1-oxopropyl)amino]-, 2-(3,4-dimethylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate
2-(3,4-dimethylphenyl)-2-oxoethyl 4-methyl-3-(propanoylamino)benzoate
4-Methyl-3-propionylamino-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester
516470-31-8 [RN]
AC1LOCKD
AGN-PC-0K25QI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41944774 [DBID]
ZINC00992866 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1350.12
ACD/KOC (pH 5.5): 6057.86
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1350.13
ACD/KOC (pH 7.4): 6057.90
Polar Surface Area: 72 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 301.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-011  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  3.773
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1345
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5217
   Biowin6 (MITI Non-Linear Model):   0.2707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6673
 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):  1.13E-006 Pa (8.46E-009 mm Hg)
  Log Koa (Koawin est  ): 15.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8880 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1059
      Log Koc:  3.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.756E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.162  days   
  Kb Half-Life at pH 7:      91.618  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.340 (BCF = 21.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+010  hours   (6.855E+008 days)
    Half-Life from Model Lake : 1.795E+011  hours   (7.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       7.56e-005       21.6         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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