ChemSpider 2D Image | 5-({[(2-Carboxyphenyl)sulfanyl]acetyl}amino)-2-chlorobenzoic acid | C16H12ClNO5S

5-({[(2-Carboxyphenyl)sulfanyl]acetyl}amino)-2-chlorobenzoic acid

  • Molecular FormulaC16H12ClNO5S
  • Average mass365.788 Da
  • Monoisotopic mass365.012482 Da
  • ChemSpider ID4463363

More details:






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

5-({[(2-Carboxyphenyl)sulfanyl]acetyl}amino)-2-chlorbenzoesäure [German] [ACD/IUPAC Name]
5-({[(2-Carboxyphenyl)sulfanyl]acetyl}amino)-2-chlorobenzoic acid [ACD/IUPAC Name]
Acide 5-({2-[(2-carboxyphényl)sulfanyl]acétyl}amino)-2-chlorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[2-[(2-carboxyphenyl)thio]acetyl]amino]-2-chloro- [ACD/Index Name]
5-(2-((2-carboxyphenyl)thio)acetamido)-2-chlorobenzoic acid
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
5-[2-(2-Carboxy-phenylsulfanyl)-acetylamino]-2-chloro-benzoic acid
5-[2-(2-carboxyphenylthio)acetylamino]-2-chlorobenzoic acid
5-{2-[(2-CARBOXYPHENYL)SULFANYL]ACETAMIDO}-2-CHLOROBENZOIC ACID
898126-96-0 [RN]

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

A4001/0170536 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 643.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 343.2±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 89.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 129 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 81.8±5.0 dyne/cm
    Molar Volume: 233.3±5.0 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) =  2.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  606.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
        Subcooled liquid VP: 4.87E-011 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):  30.91
           log Kow used: 2.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  59.057 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 :   3.95E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.900E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.58  (KowWin est)
      Log Kaw used:  -18.792  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.372
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9549
       Biowin2 (Non-Linear Model)     :   0.9656
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3058  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6176
       Biowin6 (MITI Non-Linear Model):   0.2302
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2449
     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):  6.49E-009 Pa (4.87E-011 mm Hg)
      Log Koa (Koawin est  ): 21.372
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  462 
           Octanol/air (Koa) model:  5.78E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.1475 E-12 cm3/molecule-sec
          Half-Life =     0.881 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.566 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2162
          Log Koc:  3.335 
    
     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: 2.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.835E+017  hours   (1.181E+016 days)
        Half-Life from Model Lake : 3.093E+018  hours   (1.289E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.34  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.24  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       1.06e-009       21.1         1000       
       Water     15.3            900          1000       
       Soil      84.5            1.8e+003     1000       
       Sediment  0.146           8.1e+003     0          
         Persistence Time: 1.68e+003 hr
    
    
    
    
                        

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