ChemSpider 2D Image | Ethyl [(2,6-dimethylphenyl)amino](oxo)acetate | C12H15NO3

Ethyl [(2,6-dimethylphenyl)amino](oxo)acetate

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID325565

More details:

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

[(2,6-Diméthylphényl)amino](oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
2903-46-0 [RN]
Acetic acid, 2-[(2,6-dimethylphenyl)amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl [(2,6-dimethylphenyl)amino](oxo)acetate [ACD/IUPAC Name]
Ethyl 2-[(2,6-dimethylphenyl)amino]-2-oxoacetate
Ethyl-[(2,6-dimethylphenyl)amino](oxo)acetat [German] [ACD/IUPAC Name]
ethyl (2,6-dimethylanilino)(oxo)acetate
Ethyl [(2,6-Dimethylphenyl)Carbamoyl]Formate
Ethyl 2-((2,6-dimethylphenyl)amino)-2-oxoacetate
ethyl 2-(2,6-dimethylanilino)-2-oxo-acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS135578 [DBID]
AIDS-135578 [DBID]
BAS 01935662 [DBID]
NCI60_011835 [DBID]
NSC635523 [DBID]
ZINC01624488 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.552
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.55
    ACD/KOC (pH 5.5): 281.50
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.55
    ACD/KOC (pH 7.4): 281.49
    Polar Surface Area: 55 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 191.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.75E-005 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):  1118
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1185.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.234E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1359
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6817
   Biowin6 (MITI Non-Linear Model):   0.7097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6434
 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):  0.00367 Pa (2.75E-005 mm Hg)
  Log Koa (Koawin est  ): 9.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0287 
       Mackay model           :  0.0614 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0369 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.18
      Log Koc:  1.465 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.636 (BCF = 4.324)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.177E+006  hours   (2.574E+005 days)
    Half-Life from Model Lake : 6.738E+007  hours   (2.808E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00154         3.89         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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