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Search term: MF = 'C_{16}H_{13}NO_{2}S'
ChemSpider 2D Image | 2-[(2-phenyl-1H-indol-3-yl)thio]acetic acid | C16H13NO2S

2-[(2-phenyl-1H-indol-3-yl)thio]acetic acid

  • Molecular FormulaC16H13NO2S
  • Average mass283.345 Da
  • Monoisotopic mass283.066711 Da
  • ChemSpider ID598903

More details:

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

[(2-Phenyl-1H-indol-3-yl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(2-Phenyl-1H-indol-3-yl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
2-[(2-phenyl-1H-indol-3-yl)thio]acetic acid
54466-89-6 [RN]
Acetic acid, 2-[(2-phenyl-1H-indol-3-yl)thio]- [ACD/Index Name]
Acide [(2-phényl-1H-indol-3-yl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(2-Phenyl-1H-indol-3-ylsulfanyl)-acetic acid
2-((2-Phenyl-1H-indol-3-yl)thio)acetic acid
2-(2-phenylindol-3-ylthio)acetic acid
2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000594945 [DBID]
SMR000218217 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 283.7±28.7 °C
    Index of Refraction: 1.732
    Molar Refractivity: 81.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 18.99
    ACD/KOC (pH 5.5): 90.69
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.07
    Polar Surface Area: 78 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 72.3±5.0 dyne/cm
    Molar Volume: 204.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-010  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  27.74
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3128 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 :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.389E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8134
   Biowin2 (Non-Linear Model)     :   0.8065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9596  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1737
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4082
 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):  4.95E-006 Pa (3.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  1.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3712 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.144E+004
      Log Koc:  4.059 

 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: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.704E+010  hours   (2.793E+009 days)
    Half-Life from Model Lake : 7.314E+011  hours   (3.047E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       8.67e-006       1.23         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  1.01            3.24e+003    0          
     Persistence Time: 788 hr

    Click to predict properties on the Chemicalize site


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