ChemSpider 2D Image | Ethyl (4R)-1,3-thiazolidine-4-carboxylate | C6H11NO2S

Ethyl (4R)-1,3-thiazolidine-4-carboxylate

  • Molecular FormulaC6H11NO2S
  • Average mass161.222 Da
  • Monoisotopic mass161.051056 Da
  • ChemSpider ID19975728
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4R)-1,3-Thiazolidine-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
262-359-1 [EINECS]
4-Thiazolidinecarboxylic acid, ethyl ester, (4R)- [ACD/Index Name]
Ethyl (4R)-1,3-thiazolidine-4-carboxylate [ACD/IUPAC Name]
Ethyl-(4R)-1,3-thiazolidin-4-carboxylat [German] [ACD/IUPAC Name]
(R)-ethyl thiazolidine-4-carboxylate
14347-73-0 [RN]
60664-15-5 [RN]
86028-91-3 [RN]
ethyl (R)-thiazolidine-4-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 254.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 107.6±25.9 °C
Index of Refraction: 1.503
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.31
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 44.74
Polar Surface Area: 64 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 138.3±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0221  (Modified Grain method)
    Subcooled liquid VP: 0.0384 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: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.688E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -4.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8874  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7113
   Biowin6 (MITI Non-Linear Model):   0.6954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9311
 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):  5.12 Pa (0.0384 mm Hg)
  Log Koa (Koawin est  ): 3.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-007 
       Octanol/air (Koa) model:  1.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.69E-005 
       Octanol/air (Koa) model:  1.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.8609 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.76
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      323.1  hours   (13.46 days)
    Half-Life from Model Lake :       3631  hours   (151.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.332           2.14         1000       
   Water     48.4            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 332 hr




                    

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