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Search term: MF = 'C_{15}H_{20}ClNO_{4}'
ChemSpider 2D Image | Ethyl 5-chloro-4-[(2,2-dimethylpropanoyl)amino]-2-methoxybenzoate | C15H20ClNO4

Ethyl 5-chloro-4-[(2,2-dimethylpropanoyl)amino]-2-methoxybenzoate

  • Molecular FormulaC15H20ClNO4
  • Average mass313.777 Da
  • Monoisotopic mass313.108093 Da
  • ChemSpider ID12175378

More details:

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

5-Chloro-4-[(2,2-diméthylpropanoyl)amino]-2-méthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-4-[(2,2-dimethyl-1-oxopropyl)amino]-2-methoxy-, ethyl ester [ACD/Index Name]
Ethyl 5-chloro-4-[(2,2-dimethylpropanoyl)amino]-2-methoxybenzoate [ACD/IUPAC Name]
Ethyl-5-chlor-4-[(2,2-dimethylpropanoyl)amino]-2-methoxybenzoat [German] [ACD/IUPAC Name]
940734-17-8 [RN]
AGN-PC-029EME
AKOS003016320
AS-871/43477082
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-(2,2-dimethylpropanoylamino)-5-chloro-2-methoxybenzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 465.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.3±28.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 408.42
    ACD/KOC (pH 5.5): 2574.17
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 408.42
    ACD/KOC (pH 7.4): 2574.16
    Polar Surface Area: 65 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 262.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  14.17
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -9.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1149  (months      )
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5859
   Biowin6 (MITI Non-Linear Model):   0.2826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6812
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0072 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.3
      Log Koc:  2.241 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.259E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.504  days   
  Kb Half-Life at pH 7:     355.044  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.876 (BCF = 75.17)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.917E+008  hours   (7.988E+006 days)
    Half-Life from Model Lake : 2.091E+009  hours   (8.714E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       4.79e-005       15.1         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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