ChemSpider 2D Image | 3-(4-Mercaptophenyl)acrylic acid | C9H8O2S

3-(4-Mercaptophenyl)acrylic acid

  • Molecular FormulaC9H8O2S
  • Average mass180.224 Da
  • Monoisotopic mass180.024506 Da
  • ChemSpider ID4860365

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Mercaptophenyl)-2-propenoic acid
(2E)-3-(4-Sulfanylphenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(4-Sulfanylphenyl)acrylsäure [German] [ACD/IUPAC Name]
155378-75-9 [RN]
28995-22-4 [RN]
2-Propenoic acid, 3-(4-mercaptophenyl)-, (2E)- [ACD/Index Name]
3-(4-Mercaptophenyl)acrylic acid
Acide (2E)-3-(4-sulfanylphényl)acrylique [French] [ACD/IUPAC Name]
(2E)-3-(4-SULFANYLPHENYL)PROP-2-ENOIC ACID
(E)-3-(4-sulfanylphenyl)prop-2-enoic acid
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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: 357.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 169.9±23.2 °C
    Index of Refraction: 1.678
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.31
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 137.6±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000325 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):  595.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   1.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.7489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4024
   Biowin6 (MITI Non-Linear Model):   0.2680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4941
 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):  0.0433 Pa (0.000325 mm Hg)
  Log Koa (Koawin est  ): 10.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-005 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9014 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.5614 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.004 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.21
      Log Koc:  1.893 

 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: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.141E+006  hours   (2.559E+005 days)
    Half-Life from Model Lake : 6.699E+007  hours   (2.791E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00228         6.31         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.19            3.24e+003    0          
     Persistence Time: 764 hr

    Click to predict properties on the Chemicalize site


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