ChemSpider 2D Image | Ethyl {[4-(4-morpholinylsulfonyl)phenyl]amino}(oxo)acetate | C14H18N2O6S

Ethyl {[4-(4-morpholinylsulfonyl)phenyl]amino}(oxo)acetate

  • Molecular FormulaC14H18N2O6S
  • Average mass342.367 Da
  • Monoisotopic mass342.088562 Da
  • ChemSpider ID1709679

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

{[4-(4-Morpholinylsulfonyl)phényl]amino}(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(4-morpholinylsulfonyl)phenyl]amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl {[4-(4-morpholinylsulfonyl)phenyl]amino}(oxo)acetate [ACD/IUPAC Name]
Ethyl-{[4-(4-morpholinylsulfonyl)phenyl]amino}(oxo)acetat [German] [ACD/IUPAC Name]
431996-56-4 [RN]
acetic acid, [[4-(4-morpholinylsulfonyl)phenyl]amino]oxo-, ethyl ester
ethyl {[4-(morpholin-4-ylsulfonyl)phenyl]amino}(oxo)acetate
ETHYL {[4-(MORPHOLINE-4-SULFONYL)PHENYL]CARBAMOYL}FORMATE
ethyl {N-[4-(morpholin-4-ylsulfonyl)phenyl]carbamoyl}formate
ethyl 2-((4-(morpholinosulfonyl)phenyl)amino)-2-oxoacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03587819 [DBID]
ZINC02988360 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.581
    Molar Refractivity: 81.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 68.56
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.58
    ACD/KOC (pH 7.4): 68.52
    Polar Surface Area: 110 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 245.4±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-011  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  1316
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -13.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6215
   Biowin2 (Non-Linear Model)     :   0.8158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3270
   Biowin6 (MITI Non-Linear Model):   0.0947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7325
 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):  1.09E-006 Pa (8.16E-009 mm Hg)
  Log Koa (Koawin est  ): 13.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  4.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6008 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.623E+012  hours   (1.51E+011 days)
    Half-Life from Model Lake : 3.953E+013  hours   (1.647E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.71e-007       3            1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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