ChemSpider 2D Image | (S)-2,5,5-trimethylthiazolidine-4-carboxylic acid | C7H13NO2S

(S)-2,5,5-trimethylthiazolidine-4-carboxylic acid

  • Molecular FormulaC7H13NO2S
  • Average mass175.249 Da
  • Monoisotopic mass175.066696 Da
  • ChemSpider ID2007178

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4S)-2,5,5-Trimethyl-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S)-2,5,5-Trimethyl-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
(4S,2RS)-2,5,5-TRIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID
(S)-2,5,5-trimethylthiazolidine-4-carboxylic acid
212755-85-6 [RN]
4-Thiazolidinecarboxylic acid, 2,5,5-trimethyl-, (4S)- [ACD/Index Name]
Acide (4S)-2,5,5-triméthyl-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
(4S)-2,5,5-Trimethylthiazolidine-4-carboxylic acid
(S)-2,5,5-Trimethyl-thiazolidine-4-carboxylic acid
CHEBI:141059
More...

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

4462 [DBID]
  • Miscellaneous

    • Chemical Class:

      A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C<bond>2</bond>O from the azetidine ring of penicillanic acid. ChEBI CHEBI:141059
      A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. ChEBI CHEBI:141059
      A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C2O from the azetidine ring of penicillanic acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:141059

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

Density: 1.1±0.1 g/cm3
Boiling Point: 316.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.4±6.0 kJ/mol
Flash Point: 145.4±26.5 °C
Index of Refraction: 1.499
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 154.9±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) =  -1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  1.551e+004
       log Kow used: -1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.315E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.75  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.6341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4990
   Biowin6 (MITI Non-Linear Model):   0.1847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7061
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 4.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  8.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  6.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4395 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.64
      Log Koc:  1.247 

 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: -1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.103E+004  hours   (2543 days)
    Half-Life from Model Lake : 6.659E+005  hours   (2.775E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.129           1.54         1000       
   Water     44.2            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0808          3.24e+003    0          
     Persistence Time: 413 hr

Click to predict properties on the Chemicalize site


Advertisement