ChemSpider 2D Image | 2-(3-Hydroxy-4-methoxy-phenyl)-thiazolidine-4-carboxylic acid | C11H13NO4S

2-(3-Hydroxy-4-methoxy-phenyl)-thiazolidine-4-carboxylic acid

  • Molecular FormulaC11H13NO4S
  • Average mass255.290 Da
  • Monoisotopic mass255.056534 Da
  • ChemSpider ID2386648

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

2-(3-Hydroxy-4-methoxyphenyl)-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
2-(3-Hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
2-(3-Hydroxy-4-methoxy-phenyl)-thiazolidine-4-carboxylic acid
308122-34-1 [RN]
4-Thiazolidinecarboxylic acid, 2-(3-hydroxy-4-methoxyphenyl)- [ACD/Index Name]
Acide 2-(3-hydroxy-4-méthoxyphényl)-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
(4S)-2-(3-hydroxy-4-methoxy-phenyl)thiazolidine-4-carboxylic acid
1265908-12-0 [RN]
2-(3-Hydroxy-4-methoxy-phenyl)-thiazolidine-4-carb
2-(3-hydroxy-4-methoxyphenyl)thiazolidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01912424 [DBID]
BAS 01832691 [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: 517.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 266.5±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -1.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 183.1±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) =  -2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-011  (Modified Grain method)
    Subcooled liquid VP: 4.71E-008 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):  1.086e+004
       log Kow used: -2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.06  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1002
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0223  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0251  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.1925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0455
 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):  6.28E-006 Pa (4.71E-008 mm Hg)
  Log Koa (Koawin est  ): 10.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.478 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.0365 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.1
      Log Koc:  2.295 

 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: -2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.465E+011  hours   (1.444E+010 days)
    Half-Life from Model Lake :  3.78E+012  hours   (1.575E+011 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       2.8e-006        1.06         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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