ChemSpider 2D Image | (4S,2RS)-2-METHYLTHIAZOLIDINE-4-CARBOXYLIC ACID | C5H9NO2S

(4S,2RS)-2-METHYLTHIAZOLIDINE-4-CARBOXYLIC ACID

  • Molecular FormulaC5H9NO2S
  • Average mass147.195 Da
  • Monoisotopic mass147.035400 Da
  • ChemSpider ID2007077

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4S)-2-Methyl-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S)-2-Methyl-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
(4S,2RS)-2-METHYLTHIAZOLIDINE-4-CARBOXYLIC ACID
205985-91-7 [RN]
4-Thiazolidinecarboxylic acid, 2-methyl-, (4S)- [ACD/Index Name]
Acide (4S)-2-méthyl-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
(4S)-2-methylthiazolidine-4-carboxylic acid
(4S,2rs)-2-methyl thiazolidine-4-carboxylic acid
(4S,2RS)-2-METHYLTHIAZOLIDINE-4-CARBOXYLICACID
2-Methyl-thiazolidine-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 333.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±6.0 kJ/mol
    Flash Point: 155.2±26.5 °C
    Index of Refraction: 1.533
    Molar Refractivity: 36.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): -2.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 116.5±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) =  -2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-008  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  1.156e+005
       log Kow used: -2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.195e+005 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 :   7.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.868E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.62  (KowWin est)
  Log Kaw used:  -6.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9040
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2629  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.2939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0795
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00559 Pa (4.19E-005 mm Hg)
  Log Koa (Koawin est  ): 3.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000537 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.019 
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8398 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.183
      Log Koc:  0.856 

 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: -2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.852E+004  hours   (4105 days)
    Half-Life from Model Lake : 1.075E+006  hours   (4.479E+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       0.141           1.49         1000       
   Water     38.7            208          1000       
   Soil      61.1            416          1000       
   Sediment  0.067           1.87e+003    0          
     Persistence Time: 297 hr

    Click to predict properties on the Chemicalize site


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