ChemSpider 2D Image | [5-Oxo-2-(2-thienyl)-1-cyclopenten-1-yl]acetic acid | C11H10O3S

[5-Oxo-2-(2-thienyl)-1-cyclopenten-1-yl]acetic acid

  • Molecular FormulaC11H10O3S
  • Average mass222.260 Da
  • Monoisotopic mass222.035065 Da
  • ChemSpider ID598499

More details:

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

(5-Oxo-2-thiophen-2-yl-cyclopent-1-enyl)-acetic acid
[5-Oxo-2-(2-thienyl)-1-cyclopenten-1-yl]acetic acid [ACD/IUPAC Name]
[5-Oxo-2-(2-thienyl)-1-cyclopenten-1-yl]essigsäure [German] [ACD/IUPAC Name]
[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetic acid
1-Cyclopentene-1-acetic acid, 5-oxo-2-(2-thienyl)- [ACD/Index Name]
436086-95-2 [RN]
Acide [5-oxo-2-(2-thiényl)-1-cyclopentén-1-yl]acétique [French] [ACD/IUPAC Name]
(5-Oxo-2-thiophen-2-yl-cyclopent-1-enyl)acetic acid
(5-OXO-2-THIOPHEN-2-YL-CYCLOPENT-1-ENYL)-ACETICACID
[436086-95-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03269404 [DBID]
A2906/0122450 [DBID]
BAS 03633929 [DBID]
EU-0086861 [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: 382.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 185.2±27.9 °C
Index of Refraction: 1.622
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.08
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 160.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 2.03E-005 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):  1353
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1372.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -9.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7213
   Biowin2 (Non-Linear Model)     :   0.5107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0501  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8904  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4633
   Biowin6 (MITI Non-Linear Model):   0.3408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1306
 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):  0.00271 Pa (2.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0385 
       Mackay model           :  0.0814 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0629 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.06 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.83
      Log Koc:  1.226 

 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: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+008  hours   (7.103E+006 days)
    Half-Life from Model Lake :  1.86E+009  hours   (7.749E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000101        0.156        1000       
   Water     21.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 716 hr

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