ChemSpider 2D Image | 2-[(2,6-Diethylphenyl)amino]-2-oxoethyl 2-methoxybenzoate | C20H23NO4

2-[(2,6-Diethylphenyl)amino]-2-oxoethyl 2-methoxybenzoate

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID632578

More details:






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

2-[(2,6-Diethylphenyl)amino]-2-oxoethyl 2-methoxybenzoate [ACD/IUPAC Name]
2-[(2,6-Diethylphenyl)amino]-2-oxoethyl-2-methoxybenzoat [German] [ACD/IUPAC Name]
2-Méthoxybenzoate de 2-[(2,6-diéthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 2-[(2,6-diethylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[N-(2,6-diethylphenyl)carbamoyl]methyl 2-methoxybenzoate
2-((2,6-diethylphenyl)amino)-2-oxoethyl 2-methoxybenzoate
C20H23NO4

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

ZINC00130808 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1512.71
ACD/KOC (pH 5.5): 6571.36
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1512.85
ACD/KOC (pH 7.4): 6571.97
Polar Surface Area: 65 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 294.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  5.552
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -9.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2106
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3588
   Biowin6 (MITI Non-Linear Model):   0.1685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5062
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  9.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5343 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3289
      Log Koc:  3.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.094 (BCF = 124.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.145E+008  hours   (1.727E+007 days)
    Half-Life from Model Lake : 4.522E+009  hours   (1.884E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000783        8.69         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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