ChemSpider 2D Image | MFCD00027812 | C17H18N2O5S

MFCD00027812

  • Molecular FormulaC17H18N2O5S
  • Average mass362.400 Da
  • Monoisotopic mass362.093628 Da
  • ChemSpider ID271749

More details:

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

4-{[(4-Acétamidophényl)sulfonyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
4-ACETAMIDO-N-(4-(ETHOXYCARBONYL)PHENYL)BENZENESULFONAMIDE
89113-20-2 [RN]
Benzoic acid, 4-[[[4-(acetylamino)phenyl]sulfonyl]amino]-, ethyl ester [ACD/Index Name]
ethyl 4-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
Ethyl 4-{[(4-acetamidophenyl)sulfonyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(4-acetamidophenyl)sulfonyl]amino}benzoat [German] [ACD/IUPAC Name]
MFCD00027812
4-(4-Acetylamino-benzenesulfonylamino)-benzoic acid ethyl ester
ETHYL 4-(4-ACETAMIDOBENZENESULFONAMIDO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS032441 [DBID]
AIDS-032441 [DBID]
EU-0043150 [DBID]
NSC205491 [DBID]
ZINC00640799 [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: 1.614
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.25
    ACD/KOC (pH 5.5): 472.12
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 29.95
    ACD/KOC (pH 7.4): 369.68
    Polar Surface Area: 110 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 266.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  22.67
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -13.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9593
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2203
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4565
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  1.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2081 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1282
      Log Koc:  3.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.429 (BCF = 26.86)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.888E+011  hours   (2.037E+010 days)
    Half-Life from Model Lake : 5.333E+012  hours   (2.222E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.33e-005       14.1         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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