ChemSpider 2D Image | Ethyl N-(2,6-dichlorobenzoyl)glycinate | C11H11Cl2NO3

Ethyl N-(2,6-dichlorobenzoyl)glycinate

  • Molecular FormulaC11H11Cl2NO3
  • Average mass276.116 Da
  • Monoisotopic mass275.011597 Da
  • ChemSpider ID2044201

More details:

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

Ethyl 2-(2,6-dichlorobenzamido)acetate
Ethyl 2-[(2,6-dichlorobenzoyl)amino]acetate
Ethyl 2-[(2,6-dichlorophenyl)carbonylamino]acetate
Ethyl N-(2,6-dichlorobenzoyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(2,6-dichlorbenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2,6-dichlorobenzoyl)-, ethyl ester [ACD/Index Name]
GR CG BVM1VO2 [WLN]
N-(2,6-Dichlorobenzoyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
(2,6-Dichloro-benzoylamino)-acetic acid ethyl ester
329931-03-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02569420 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 379.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.2±27.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.40
    ACD/KOC (pH 5.5): 372.22
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.40
    ACD/KOC (pH 7.4): 372.20
    Polar Surface Area: 55 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 206.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-007  (Modified Grain method)
    Subcooled liquid VP: 6.53E-006 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):  117.7
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.427E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.8615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4973
   Biowin6 (MITI Non-Linear Model):   0.2120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6784
 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):  0.000871 Pa (6.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2284 E-12 cm3/molecule-sec
      Half-Life =     1.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.3
      Log Koc:  2.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.244 (BCF = 17.54)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.791E+006  hours   (2.413E+005 days)
    Half-Life from Model Lake : 6.317E+007  hours   (2.632E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00159         27.8         1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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