ChemSpider 2D Image | Methyl N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycinate | C16H16FNO4S

Methyl N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycinate

  • Molecular FormulaC16H16FNO4S
  • Average mass337.366 Da
  • Monoisotopic mass337.078400 Da
  • ChemSpider ID707087

More details:

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

[(2-Fluoro-phenyl)-(toluene-4-sulfonyl)-amino]-acetic acid methyl ester
Glycine, N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]-, methyl ester [ACD/Index Name]
Methyl N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycinate [ACD/IUPAC Name]
Methyl-N-(2-fluorphenyl)-N-[(4-methylphenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
N-(2-Fluorophényl)-N-[(4-méthylphényl)sulfonyl]glycinate de méthyle [French] [ACD/IUPAC Name]
359588-68-4 [RN]
glycine, N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl], methyl ester
METHYL 2-(2-FLUORO-N-(4-METHYLPHENYL)SULFONYLANILINO)ACETATE
METHYL 2-[N-(2-FLUOROPHENYL)4-METHYLBENZENESULFONAMIDO]ACETATE
methyl 2-{(2-fluorophenyl)[(4-methylphenyl)sulfonyl]amino}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01932989 [DBID]
ZINC00318564 [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: 453.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.1±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.41
    ACD/KOC (pH 5.5): 701.41
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.41
    ACD/KOC (pH 7.4): 701.41
    Polar Surface Area: 72 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 254.1±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  8.066
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -4.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0058
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1121  (months      )
   Biowin4 (Primary Survey Model) :   3.5349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2266
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1809
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 8.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  6.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.00483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3256 E-12 cm3/molecule-sec
      Half-Life =     1.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1934
      Log Koc:  3.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.970 (BCF = 93.35)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3685  hours   (153.5 days)
    Half-Life from Model Lake : 4.035E+004  hours   (1681 days)

 Removal In Wastewater Treatment:
    Total removal:              12.38  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           30.8         1000       
   Water     11.9            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.952           1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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