ChemSpider 2D Image | 2-[(2,6-Diethylphenyl)amino]-2-oxoethyl (4-methylphenoxy)acetate | C21H25NO4

2-[(2,6-Diethylphenyl)amino]-2-oxoethyl (4-methylphenoxy)acetate

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID1009322

More details:






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

(4-Méthylphénoxy)acétate de 2-[(2,6-diéthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(2,6-Diethylphenyl)amino]-2-oxoethyl (4-methylphenoxy)acetate [ACD/IUPAC Name]
2-[(2,6-Diethylphenyl)amino]-2-oxoethyl-(4-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-methylphenoxy)-, 2-[(2,6-diethylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[N-(2,6-diethylphenyl)carbamoyl]methyl 2-(4-methylphenoxy)acetate
2-((2,6-diethylphenyl)amino)-2-oxoethyl 2-(p-tolyloxy)acetate
C21H25NO4

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

ZINC00959645 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.9±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1636.81
ACD/KOC (pH 5.5): 6952.88
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1636.96
ACD/KOC (pH 7.4): 6953.52
Polar Surface Area: 65 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 309.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  2.78
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2586
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2170  (months      )
   Biowin4 (Primary Survey Model) :   3.6408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4076
   Biowin6 (MITI Non-Linear Model):   0.2169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7724
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0162 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5556
      Log Koc:  3.745 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.034E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.625  hours  
  Kb Half-Life at pH 7:       7.760  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.289 (BCF = 194.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+008  hours   (6.092E+006 days)
    Half-Life from Model Lake : 1.595E+009  hours   (6.645E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00281         5.13         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.95            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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