ChemSpider 2D Image | 2-Ethoxyethyl 4-{[(2,4-dimethylphenoxy)acetyl]amino}benzoate | C21H25NO5

2-Ethoxyethyl 4-{[(2,4-dimethylphenoxy)acetyl]amino}benzoate

  • Molecular FormulaC21H25NO5
  • Average mass371.427 Da
  • Monoisotopic mass371.173279 Da
  • ChemSpider ID1278106

More details:






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

2-Ethoxyethyl 4-{[(2,4-dimethylphenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
2-Ethoxyethyl-4-{[(2,4-dimethylphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-{[2-(2,4-Diméthylphénoxy)acétyl]amino}benzoate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2,4-dimethylphenoxy)acetyl]amino]-, 2-ethoxyethyl ester [ACD/Index Name]
2-ethoxyethyl 4-(2-(2,4-dimethylphenoxy)acetamido)benzoate
2-ethoxyethyl 4-[2-(2,4-dimethylphenoxy)acetamido]benzoate
2-ethoxyethyl 4-[2-(2,4-dimethylphenoxy)acetylamino]benzoate
4-[2-(2,4-Dimethyl-phenoxy)-acetylamino]-benzoic acid 2-ethoxy-ethyl ester
C21H25NO5

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

BAS 01835887 [DBID]
BIM-0031662.P001 [DBID]
CBMicro_031594 [DBID]
ZINC01779523 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 814.57
ACD/KOC (pH 5.5): 4219.33
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 814.57
ACD/KOC (pH 7.4): 4219.31
Polar Surface Area: 74 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 317.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  0.8503
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -11.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8489
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2479  (months      )
   Biowin4 (Primary Survey Model) :   3.6766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6127
   Biowin6 (MITI Non-Linear Model):   0.3877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0263
 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):  1.04E-006 Pa (7.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  4.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8929 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.296 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    :  532.2
      Log Koc:  2.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.665 (BCF = 462.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.688E+010  hours   (1.536E+009 days)
    Half-Life from Model Lake : 4.023E+011  hours   (1.676E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       2.32e-005       4.59         1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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