ChemSpider 2D Image | 4-{[(2-Anilino-2-oxoethyl)sulfanyl]methyl}benzoic acid | C16H15NO3S

4-{[(2-Anilino-2-oxoethyl)sulfanyl]methyl}benzoic acid

  • Molecular FormulaC16H15NO3S
  • Average mass301.360 Da
  • Monoisotopic mass301.077271 Da
  • ChemSpider ID701940

More details:

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

4-({[2-oxo-2-(phenylamino)ethyl]sulfanyl}methyl)benzoic acid
4-{[(2-Anilino-2-oxoethyl)sulfanyl]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(2-Anilino-2-oxoethyl)sulfanyl]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(2-anilino-2-oxoéthyl)sulfanyl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[2-oxo-2-(phenylamino)ethyl]thio]methyl]- [ACD/Index Name]
345989-09-5 [RN]
4-(((2-oxo-2-(phenylamino)ethyl)thio)methyl)benzoic acid
4-({[(PHENYLCARBAMOYL)METHYL]SULFANYL}METHYL)BENZOIC ACID
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid
4-{[(2-Anilino-2-oxoethyl)thio]methyl}
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/13461014 [DBID]
ChemDiv3_006294 [DBID]
EU-0050408 [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: 558.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 291.8±27.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 10.53
    ACD/KOC (pH 5.5): 79.17
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.20
    Polar Surface Area: 92 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 226.2±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-011  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  14.32
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.033 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1192
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3869
   Biowin6 (MITI Non-Linear Model):   0.1889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0883
 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):  1.33E-006 Pa (9.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  1.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1796 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  478.4
      Log Koc:  2.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.499E+012  hours   (3.958E+011 days)
    Half-Life from Model Lake : 1.036E+014  hours   (4.318E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.04e-007       8.8          1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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