ChemSpider 2D Image | ethyl 4-(methylsulfonamido)benzoate | C10H13NO4S

ethyl 4-(methylsulfonamido)benzoate

  • Molecular FormulaC10H13NO4S
  • Average mass243.279 Da
  • Monoisotopic mass243.056534 Da
  • ChemSpider ID219538

More details:

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

4-[(Méthylsulfonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
4-Methanesulfonylamino-benzoic acid ethyl ester
7151-77-1 [RN]
Benzoic acid, 4-[(methylsulfonyl)amino]-, ethyl ester [ACD/Index Name]
Benzoic acid, p-(methylsulfonamido)-, ethyl ester
ethyl 4-(methylsulfonamido)benzoate
Ethyl 4-[(methylsulfonyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(methylsulfonyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD00025051 [MDL number]
[7151-77-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00625363 [DBID]
EU-0043148 [DBID]
MLS000067700 [DBID]
NCIOpen2_003343 [DBID]
NSC70314 [DBID]
SMR000125025 [DBID]
ZINC00029516 [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: 375.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.9±28.4 °C
    Index of Refraction: 1.560
    Molar Refractivity: 59.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.73
    ACD/KOC (pH 5.5): 176.78
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 4.82
    ACD/KOC (pH 7.4): 87.52
    Polar Surface Area: 81 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 184.3±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-006  (Modified Grain method)
    Subcooled liquid VP: 6.48E-005 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):  1311
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -6.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8059
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8018  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4152
   Biowin6 (MITI Non-Linear Model):   0.2493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4931
 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):  0.00864 Pa (6.48E-005 mm Hg)
  Log Koa (Koawin est  ): 7.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5123 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.31
      Log Koc:  1.583 

 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 = 0.466 (BCF = 2.925)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.16E+004  hours   (3817 days)
    Half-Life from Model Lake : 9.994E+005  hours   (4.164E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.186           15.5         1000       
   Water     30              360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 606 hr

    Click to predict properties on the Chemicalize site


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