ChemSpider 2D Image | 5-{3-[(2S)-2-{(3S)-3-Hydroxy-4-[3-(trifluoromethyl)phenyl]butyl}-5-oxo-1-pyrrolidinyl]propyl}-2-thiophenecarboxylic acid | C23H26F3NO4S

5-{3-[(2S)-2-{(3S)-3-Hydroxy-4-[3-(trifluoromethyl)phenyl]butyl}-5-oxo-1-pyrrolidinyl]propyl}-2-thiophenecarboxylic acid

  • Molecular FormulaC23H26F3NO4S
  • Average mass469.517 Da
  • Monoisotopic mass469.153473 Da
  • ChemSpider ID8359111

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Thiophenecarboxylic acid, 5-[3-[(2S)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxo-1-pyrrolidinyl]propyl]- [ACD/Index Name]
5-{3-[(2S)-2-{(3S)-3-Hydroxy-4-[3-(trifluormethyl)phenyl]butyl}-5-oxo-1-pyrrolidinyl]propyl}-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-{3-[(2S)-2-{(3S)-3-Hydroxy-4-[3-(trifluoromethyl)phenyl]butyl}-5-oxo-1-pyrrolidinyl]propyl}-2-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 5-{3-[(2S)-2-{(3S)-3-hydroxy-4-[3-(trifluorométhyl)phényl]butyl}-5-oxo-1-pyrrolidinyl]propyl}-2-thiophènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.6±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 37.40
ACD/KOC (pH 5.5): 142.18
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 8.24
Polar Surface Area: 106 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 355.7±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-016  (Modified Grain method)
    Subcooled liquid VP: 1.67E-013 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):  0.0328
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.871E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -15.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6587
   Biowin2 (Non-Linear Model)     :   0.1254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6926  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1690
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4121
 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):  2.23E-011 Pa (1.67E-013 mm Hg)
  Log Koa (Koawin est  ): 21.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+005 
       Octanol/air (Koa) model:  3.13E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8014 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.178E+004
      Log Koc:  4.338 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+014  hours   (1.352E+013 days)
    Half-Life from Model Lake :  3.54E+015  hours   (1.475E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       4.8e-005        6            1000       
   Water     2.33            4.32e+003    1000       
   Soil      75.6            8.64e+003    1000       
   Sediment  22              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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