ChemSpider 2D Image | 4-(3-{(2R)-3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl}propyl)benzoic acid | C21H29NO4S

4-(3-{(2R)-3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl}propyl)benzoic acid

  • Molecular FormulaC21H29NO4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293115
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

4-(3-{(2R)-3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl}propyl)benzoesäure [German] [ACD/IUPAC Name]
4-(3-{(2R)-3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl}propyl)benzoic acid [ACD/IUPAC Name]
Acide 4-(3-{(2R)-3-[2-(1-hydroxycyclohexyl)éthyl]-4-oxo-1,3-thiazolidin-2-yl}propyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-2-thiazolidinyl]propyl]- [ACD/Index Name]
4-{3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl}benzoic acid
84040-56-2 [RN]

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

L-644122 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-015  (Modified Grain method)
    Subcooled liquid VP: 1.08E-012 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):  0.62
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -14.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8189
   Biowin2 (Non-Linear Model)     :   0.8048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.2741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4242
   Biowin6 (MITI Non-Linear Model):   0.1566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8806
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 19.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  3.71E+006 
   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 =  97.5105 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1542
      Log Koc:  3.188 

 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: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.911E+013  hours   (1.213E+012 days)
    Half-Life from Model Lake : 3.175E+014  hours   (1.323E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000241        2.63         1000       
   Water     7.91            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.04            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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