ChemSpider 2D Image | METHYL (2S)-2-(4-METHYLBENZENESULFONAMIDO)-2-PHENYLACETATE | C16H17NO4S

METHYL (2S)-2-(4-METHYLBENZENESULFONAMIDO)-2-PHENYLACETATE

  • Molecular FormulaC16H17NO4S
  • Average mass319.375 Da
  • Monoisotopic mass319.087830 Da
  • ChemSpider ID5417733

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-{[(4-Méthylphényl)sulfonyl]amino}(phényl)acétate de méthyle [French] [ACD/IUPAC Name]
111047-54-2 [RN]
Benzeneacetic acid, α-[[(4-methylphenyl)sulfonyl]amino]-, methyl ester, (αS)- [ACD/Index Name]
Methyl (2S)-{[(4-methylphenyl)sulfonyl]amino}(phenyl)acetate [ACD/IUPAC Name]
METHYL (2S)-2-(4-METHYLBENZENESULFONAMIDO)-2-PHENYLACETATE
Methyl-(2S)-{[(4-methylphenyl)sulfonyl]amino}(phenyl)acetat [German] [ACD/IUPAC Name]
(S)-Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
(S)-Phenyl-(toluene-4-sulfonylamino)-acetic acid methyl ester
[111047-54-2] [RN]
111047-53-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC03883131 [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: 473.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.1±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 84.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.75
    ACD/KOC (pH 5.5): 1088.65
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.50
    ACD/KOC (pH 7.4): 1059.84
    Polar Surface Area: 81 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 254.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-008  (Modified Grain method)
    Subcooled liquid VP: 8.63E-007 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):  61.71
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9524
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2118
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0510
 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):  0.000115 Pa (8.63E-007 mm Hg)
  Log Koa (Koawin est  ): 9.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.000556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.485 
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  0.0426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6608 E-12 cm3/molecule-sec
      Half-Life =     0.917 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6913
      Log Koc:  3.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.270 (BCF = 18.62)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+005  hours   (1.112E+004 days)
    Half-Life from Model Lake : 2.912E+006  hours   (1.213E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0621          22           1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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