ChemSpider 2D Image | 3-{[(Phenylsulfanyl)acetyl]amino}benzoic acid | C15H13NO3S

3-{[(Phenylsulfanyl)acetyl]amino}benzoic acid

  • Molecular FormulaC15H13NO3S
  • Average mass287.334 Da
  • Monoisotopic mass287.061615 Da
  • ChemSpider ID4961662

More details:

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

3-{[(Phenylsulfanyl)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
3-{[(Phenylsulfanyl)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 3-{[2-(phénylsulfanyl)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-(phenylthio)acetyl]amino]- [ACD/Index Name]
151163-25-6 [RN]
3-(2-(phenylthio)acetamido)benzoic acid
3-[2-(PHENYLSULFANYL)ACETAMIDO]BENZOIC ACID
3-{[(phenylthio)acetyl]amino}benzoic acid
benzoic acid, 3-[[(phenylthio)acetyl]amino]-

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 552.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 287.7±25.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 78.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 8.02
    ACD/KOC (pH 5.5): 60.41
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.93
    Polar Surface Area: 92 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 212.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-008 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):  66.16
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.599 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 :   2.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -13.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1259
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4843
   Biowin6 (MITI Non-Linear Model):   0.2834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9420 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.4
      Log Koc:  2.414 

 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: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.745E+012  hours   (1.56E+011 days)
    Half-Life from Model Lake : 4.086E+013  hours   (1.702E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       1.37e-007       11.7         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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