ChemSpider 2D Image | 3-thien-3-ylpropanoic acid | C7H8O2S

3-thien-3-ylpropanoic acid

  • Molecular FormulaC7H8O2S
  • Average mass156.202 Da
  • Monoisotopic mass156.024506 Da
  • ChemSpider ID236412

More details:

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

16378-06-6 [RN]
3-(3-Thienyl)propanoic acid [ACD/IUPAC Name]
3-(3-Thienyl)propansäure [German] [ACD/IUPAC Name]
3-(thiophen-3-yl)propanoic acid
3-thien-3-ylpropanoic acid
3-Thiophenepropanoic acid [ACD/Index Name]
Acide 3-(3-thiényl)propanoïque [French] [ACD/IUPAC Name]
290333-01-6 [RN]
3-(3-thiophenyl)propanoate
3-(thien-3-yl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC109407 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 285.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 126.1±20.4 °C
    Index of Refraction: 1.571
    Molar Refractivity: 40.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 20.43
    ACD/LogD (pH 7.4): -1.15
    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: 51.2±3.0 dyne/cm
    Molar Volume: 122.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000915  (Modified Grain method)
    Subcooled liquid VP: 0.00325 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):  2813
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5343.2 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]:  6.685E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -5.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.995
      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)    :   0.4470
   Biowin6 (MITI Non-Linear Model):   0.4542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6408
 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):  0.433 Pa (0.00325 mm Hg)
  Log Koa (Koawin est  ): 7.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-006 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00025 
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2110 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 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: 2.11 (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:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.368           9.79         1000       
   Water     25              360          1000       
   Soil      74.6            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 573 hr

    Click to predict properties on the Chemicalize site


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