ChemSpider 2D Image | 2-[(Methylsulfonyl)sulfanyl]ethyl 4-aminobenzoate | C10H13NO4S2

2-[(Methylsulfonyl)sulfanyl]ethyl 4-aminobenzoate

  • Molecular FormulaC10H13NO4S2
  • Average mass275.345 Da
  • Monoisotopic mass275.028595 Da
  • ChemSpider ID3338748

More details:

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

2-[(Methylsulfonyl)sulfanyl]ethyl 4-aminobenzoate [ACD/IUPAC Name]
2-[(Methylsulfonyl)sulfanyl]ethyl-4-aminobenzoat [German] [ACD/IUPAC Name]
4-Aminobenzoate de 2-[(méthylsulfonyl)sulfanyl]éthyle [French] [ACD/IUPAC Name]
Methanesulfonothioic acid, S-[2-[(4-aminobenzoyl)oxy]ethyl] ester [ACD/Index Name]
2-((methylsulfonyl)thio)ethyl 4-aminobenzoate
212207-24-4 [RN]
2-methylsulfonylsulfanylethyl 4-aminobenzoate
Benzocaine Methanethiosulfonate
BenzocaineMethanethiosulfonate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 541.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.4±24.6 °C
    Index of Refraction: 1.600
    Molar Refractivity: 67.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 3.21
    ACD/KOC (pH 5.5): 80.21
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 3.21
    ACD/KOC (pH 7.4): 80.25
    Polar Surface Area: 120 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 197.6±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.18E-006 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):  1431
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5569
   Biowin2 (Non-Linear Model)     :   0.7810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2112
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3208
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  0.0513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.6582 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.349 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.45
      Log Koc:  1.829 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.399E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.156  years  
  Kb Half-Life at pH 7:      91.557  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.270 (BCF = 1.861)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.561E+008  hours   (1.9E+007 days)
    Half-Life from Model Lake : 4.976E+009  hours   (2.073E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.44e-005       0.945        1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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