ChemSpider 2D Image | Ethyl {[5-(diethylsulfamoyl)-2-methoxyphenyl]amino}(oxo)acetate | C15H22N2O6S

Ethyl {[5-(diethylsulfamoyl)-2-methoxyphenyl]amino}(oxo)acetate

  • Molecular FormulaC15H22N2O6S
  • Average mass358.410 Da
  • Monoisotopic mass358.119843 Da
  • ChemSpider ID2189512

More details:

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

{[5-(Diéthylsulfamoyl)-2-méthoxyphényl]amino}(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[(diethylamino)sulfonyl]-2-methoxyphenyl]amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl {[5-(diethylsulfamoyl)-2-methoxyphenyl]amino}(oxo)acetate [ACD/IUPAC Name]
Ethyl-{[5-(diethylsulfamoyl)-2-methoxyphenyl]amino}(oxo)acetat [German] [ACD/IUPAC Name]
432536-92-0 [RN]
AC1MF9JR
acetic acid, [[5-[(diethylamino)sulfonyl]-2-methoxyphenyl]amino]oxo-, ethyl ester
AGN-PC-0KMO2X
AKOS003319309
ethyl ({5-[(diethylamino)sulfonyl]-2-methoxyphenyl}amino)(oxo)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/41152387 [DBID]
ZINC04155126 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.541
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.51
    ACD/KOC (pH 5.5): 187.43
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.49
    ACD/KOC (pH 7.4): 187.12
    Polar Surface Area: 110 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 281.6±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-011  (Modified Grain method)
    Subcooled liquid VP: 9.12E-009 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):  1242
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  707.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -12.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0932
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4860
   Biowin6 (MITI Non-Linear Model):   0.1916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0915
 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):  1.22E-006 Pa (9.12E-009 mm Hg)
  Log Koa (Koawin est  ): 13.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47 
       Octanol/air (Koa) model:  7.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0872 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.6
      Log Koc:  1.668 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+011  hours   (1.015E+010 days)
    Half-Life from Model Lake : 2.658E+012  hours   (1.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.68e-006       9.14         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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