ChemSpider 2D Image | Leucogen | C14H17NO4S

Leucogen

  • Molecular FormulaC14H17NO4S
  • Average mass295.354 Da
  • Monoisotopic mass295.087830 Da
  • ChemSpider ID91343

More details:

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

2-(2-Ethoxy-2-oxo-1-phenylethyl)-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
2-(2-Ethoxy-2-oxo-1-phenylethyl)-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
2-Thiazolidineacetic acid, 4-carboxy-α-phenyl-, α-ethyl ester [ACD/Index Name]
Acide 2-(2-éthoxy-2-oxo-1-phényléthyl)-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
Leucogen
UNII:5ZB58O726V
[1950-36-3] [RN]
1950-36-3 [RN]
199-54-2 [RN]
2-[(ethoxycarbonyl)phenylmethyl]-1,3-thiazolidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 400257 [DBID]
NSC400257 [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: 479.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.582
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 228.5±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  141
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  468.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.977E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -10.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1904
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0229  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0158  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5174
   Biowin6 (MITI Non-Linear Model):   0.1954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9370
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 10.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  0.00248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.4150 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.6
      Log Koc:  2.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.469E+008  hours   (2.279E+007 days)
    Half-Life from Model Lake : 5.966E+009  hours   (2.486E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00552         1.29         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 570 hr

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