ChemSpider 2D Image | Ethyl oxo{[4-(1-pyrrolidinylsulfonyl)phenyl]amino}acetate | C14H18N2O5S

Ethyl oxo{[4-(1-pyrrolidinylsulfonyl)phenyl]amino}acetate

  • Molecular FormulaC14H18N2O5S
  • Average mass326.368 Da
  • Monoisotopic mass326.093628 Da
  • ChemSpider ID1626792

More details:

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

Acetic acid, 2-oxo-2-[[4-(1-pyrrolidinylsulfonyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl oxo{[4-(1-pyrrolidinylsulfonyl)phenyl]amino}acetate [ACD/IUPAC Name]
Ethyl-oxo{[4-(1-pyrrolidinylsulfonyl)phenyl]amino}acetat [German] [ACD/IUPAC Name]
Oxo{[4-(1-pyrrolidinylsulfonyl)phényl]amino}acétate d'éthyle [French] [ACD/IUPAC Name]
510736-32-0 [RN]
acetic acid, oxo[[4-(1-pyrrolidinylsulfonyl)phenyl]amino]-, ethyl ester
ETHYL {[4-(PYRROLIDINE-1-SULFONYL)PHENYL]CARBAMOYL}FORMATE
ethyl {N-[4-(pyrrolidinylsulfonyl)phenyl]carbamoyl}formate
ethyl 2-oxo-2-((4-(pyrrolidin-1-ylsulfonyl)phenyl)amino)acetate
ethyl 2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05023850 [DBID]
ZINC02817352 [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: 1.592
    Molar Refractivity: 80.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.77
    ACD/KOC (pH 5.5): 121.97
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.76
    ACD/KOC (pH 7.4): 121.88
    Polar Surface Area: 101 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 236.6±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-008 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):  2829
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3387.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -11.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9765
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3732
   Biowin6 (MITI Non-Linear Model):   0.1560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4753
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 12.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  0.643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2660 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.24
      Log Koc:  1.853 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+010  hours   (1.3E+009 days)
    Half-Life from Model Lake : 3.404E+011  hours   (1.418E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.86e-005       9.77         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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