ChemSpider 2D Image | (2S,4R)-2-Phenylthiazolidine-4-carboxylic acid | C10H11NO2S

(2S,4R)-2-Phenylthiazolidine-4-carboxylic acid

  • Molecular FormulaC10H11NO2S
  • Average mass209.265 Da
  • Monoisotopic mass209.051056 Da
  • ChemSpider ID589430

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-2-Phenyl-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(2S,4R)-2-Phenyl-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
(2S,4R)-2-Phenyl-4-thiazolidinecarboxylic acid
(2S,4R)-2-Phenylthiazolidine-4-carboxylic acid [ACD/IUPAC Name]
4-Thiazolidinecarboxylic acid, 2-phenyl-, (2S,4R)- [ACD/Index Name]
59999-67-6 [RN]
Acide (2S,4R)-2-phényl-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
T5M CSTJ BR& EVQ &&(2S,4R)- Form [WLN]
(2S,4R)-2-phenyl-1,3-thiazolane-4-carboxylic acid
42607-21-6 [RN]
More...

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

MFCD00170683 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 216.0±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 160.7±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-010  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  5308
       log Kow used: -1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2148.8 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 :   4.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.278E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -7.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0025
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1478  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8937
 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):  9.52E-005 Pa (7.14E-007 mm Hg)
  Log Koa (Koawin est  ): 6.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0315 
       Octanol/air (Koa) model:  5.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.716 
       Octanol/air (Koa) model:  4.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.2985 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.624 (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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+006  hours   (8.057E+004 days)
    Half-Life from Model Lake : 2.109E+007  hours   (8.789E+005 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       0.0322          1.46         1000       
   Water     40.3            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 524 hr

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