ChemSpider 2D Image | 2-(3-Pyridinyl)-1,3-thiazolidine-4-carboxylic acid | C9H10N2O2S

2-(3-Pyridinyl)-1,3-thiazolidine-4-carboxylic acid

  • Molecular FormulaC9H10N2O2S
  • Average mass210.253 Da
  • Monoisotopic mass210.046295 Da
  • ChemSpider ID290126

More details:

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

2-(3-Pyridinyl)-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
2-(3-Pyridinyl)-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
4-Thiazolidinecarboxylic acid, 2-(3-pyridinyl)- [ACD/Index Name]
59777-95-6 [RN]
Acide 2-(3-pyridinyl)-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
[59777-95-6] [RN]
1217540-38-9 [RN]
2-(3-Piridyl)thiazolidine-4-carboxylic acid
2-(3-PIRIDYL)THIAZOLIDINE-4-CARBOXYLICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01115161 [DBID]
MLS000104512 [DBID]
NSC303514 [DBID]
SDCCGMLS-0040486.P002 [DBID]
SMR000054447 [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: 468.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 237.0±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 153.9±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) =  -2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-010  (Modified Grain method)
    Subcooled liquid VP: 5.24E-007 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):  1e+006
       log Kow used: -2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9413e+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 :   5.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.60  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.5345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3229
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4120
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 8.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  2.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.0021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5504 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.5
      Log Koc:  2.224 

 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: -2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+009  hours   (6.163E+007 days)
    Half-Life from Model Lake : 1.613E+010  hours   (6.723E+008 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       6.53e-005       1.49         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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