ChemSpider 2D Image | Methyl N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate | C18H21NO5S

Methyl N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate

  • Molecular FormulaC18H21NO5S
  • Average mass363.428 Da
  • Monoisotopic mass363.114044 Da
  • ChemSpider ID934028

More details:

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

[(2-Ethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-acetic acid methyl ester
Glycine, N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-, methyl ester [ACD/Index Name]
Methyl N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate [ACD/IUPAC Name]
Methyl-N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-N-[(4-méthylphényl)sulfonyl]glycinate de méthyle [French] [ACD/IUPAC Name]
333448-13-8 [RN]
glycine, N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl], methyl ester
methyl {2-ethoxy[(4-methylphenyl)sulfonyl]anilino}acetate
methyl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
METHYL 2-[N-(2-ETHOXYPHENYL)4-METHYLBENZENESULFONAMIDO]ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15438982 [DBID]
BAS 02180376 [DBID]
ZINC00817057 [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: 500.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.4±32.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 95.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 68.12
    ACD/KOC (pH 5.5): 714.26
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 68.12
    ACD/KOC (pH 7.4): 714.26
    Polar Surface Area: 81 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 290.4±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  2.703
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9353
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3768
   Biowin6 (MITI Non-Linear Model):   0.1160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0564
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 9.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.00211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5572 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1567
      Log Koc:  3.195 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.256 (BCF = 180.4)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.666E+004  hours   (2361 days)
    Half-Life from Model Lake : 6.183E+005  hours   (2.576E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.223           11.9         1000       
   Water     14.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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