ChemSpider 2D Image | 2-(2-Thienyl)propanoic acid | C7H8O2S

2-(2-Thienyl)propanoic acid

  • Molecular FormulaC7H8O2S
  • Average mass156.202 Da
  • Monoisotopic mass156.024506 Da
  • ChemSpider ID2284768

More details:

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

1365467 [Beilstein]
2-(2-Thienyl)propanoic acid [ACD/IUPAC Name]
2-(2-Thienyl)propansäure [German] [ACD/IUPAC Name]
2-(Thien-2-yl)propionic acid [ACD/IUPAC Name]
2-Thiopheneacetic acid, α-methyl- [ACD/Index Name]
54955-39-4 [RN]
Acide 2-(2-thiényl)propanoïque [French] [ACD/IUPAC Name]
T5SJ BY1&VQ [WLN]
[54955-39-4] [RN]
2-(2-thienyl)-propionsaure
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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: 274.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 119.9±20.4 °C
    Index of Refraction: 1.567
    Molar Refractivity: 40.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.28
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 123.6±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0018  (Modified Grain method)
    Subcooled liquid VP: 0.00532 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):  6677
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8954.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.541E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -5.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.8819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.4485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5756
 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):  0.709 Pa (0.00532 mm Hg)
  Log Koa (Koawin est  ): 7.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-006 
       Octanol/air (Koa) model:  8.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.000704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7519 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+004  hours   (955.8 days)
    Half-Life from Model Lake : 2.504E+005  hours   (1.043E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.408           10.4         1000       
   Water     30.2            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 537 hr

    Click to predict properties on the Chemicalize site


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