ChemSpider 2D Image | 2-Chloro-5-({[(4-fluorophenyl)sulfanyl]acetyl}amino)benzoic acid | C15H11ClFNO3S

2-Chloro-5-({[(4-fluorophenyl)sulfanyl]acetyl}amino)benzoic acid

  • Molecular FormulaC15H11ClFNO3S
  • Average mass339.769 Da
  • Monoisotopic mass339.013214 Da
  • ChemSpider ID2268037

More details:

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

2-Chlor-5-({[(4-fluorphenyl)sulfanyl]acetyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-5-({[(4-fluorophenyl)sulfanyl]acetyl}amino)benzoic acid [ACD/IUPAC Name]
Acide 2-chloro-5-({2-[(4-fluorophényl)sulfanyl]acétyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[[2-[(4-fluorophenyl)thio]acetyl]amino]- [ACD/Index Name]
2-chloro-5-({[(4-fluorophenyl)thio]acetyl}amino)benzoic acid
2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid
2-Chloro-5-[2-(4-fluoro-phenylsulfanyl)-acetylamino]-benzoic acid
2-CHLORO-5-{2-[(4-FLUOROPHENYL)SULFANYL]ACETAMIDO}BENZOIC ACID
842116-88-5 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 562.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 293.7±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 83.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 8.35
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.41
    Polar Surface Area: 92 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 227.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-011  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  12.09
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.758 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 :   2.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -14.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0196
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8684  (months      )
   Biowin4 (Primary Survey Model) :   3.4188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3354
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 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):  1.02E-006 Pa (7.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93 
       Octanol/air (Koa) model:  4.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2160 E-12 cm3/molecule-sec
      Half-Life =     0.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  694.6
      Log Koc:  2.842 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.713E+012  hours   (1.964E+011 days)
    Half-Life from Model Lake : 5.141E+013  hours   (2.142E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.93e-007       22.9         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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