ChemSpider 2D Image | (2E)-3-Phenyl-2-sulfanylacrylic acid | C9H8O2S

(2E)-3-Phenyl-2-sulfanylacrylic acid

  • Molecular FormulaC9H8O2S
  • Average mass180.224 Da
  • Monoisotopic mass180.024506 Da
  • ChemSpider ID617924
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phenyl-2-sulfanylacrylic acid [ACD/IUPAC Name]
(2E)-3-Phenyl-2-sulfanylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-mercapto-3-phenyl-, (2E)- [ACD/Index Name]
Acide (2E)-3-phényl-2-sulfanylacrylique [French] [ACD/IUPAC Name]
(2E)-3-phenyl-2-sulfanylprop-2-enoic acid
(E)-2-mercapto-3-phenylacrylic acid
(E)-3-phenyl-2-sulfanylprop-2-enoic acid
2-mercapto-3-phenylacrylic acid
3-PHENYL-2-SULFANYL-PROP-2-ENOIC ACID
5740-34-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 337.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 157.8±27.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.25
    ACD/LogD (pH 7.4): -1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 138.9±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) =  2.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  332.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.4E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000347 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):  2325
           log Kow used: 2.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  430.52 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiols(mercaptans)-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.54E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.547E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.07  (KowWin est)
      Log Kaw used:  -7.201  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.271
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8625
       Biowin2 (Non-Linear Model)     :   0.9474
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1875  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9782  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4044
       Biowin6 (MITI Non-Linear Model):   0.2863
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6904
     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):  0.0463 Pa (0.000347 mm Hg)
      Log Koa (Koawin est  ): 9.271
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.48E-005 
           Octanol/air (Koa) model:  0.000458 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00234 
           Mackay model           :  0.00516 
           Octanol/air (Koa) model:  0.0354 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  65.2682 E-12 cm3/molecule-sec
          Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.967 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  79.84
          Log Koc:  1.902 
    
     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: 2.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.104E+005  hours   (2.127E+004 days)
        Half-Life from Model Lake : 5.568E+006  hours   (2.32E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.31  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.22  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       0.0269          3.03         1000       
       Water     22.8            360          1000       
       Soil      77.1            720          1000       
       Sediment  0.0869          3.24e+003    0          
         Persistence Time: 679 hr
    
    
    
    
                        

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