ChemSpider 2D Image | Dimethyl 3-(phenylcarbamoyl)-1,3-thiazolidine-2,4-dicarboxylate | C14H16N2O5S

Dimethyl 3-(phenylcarbamoyl)-1,3-thiazolidine-2,4-dicarboxylate

  • Molecular FormulaC14H16N2O5S
  • Average mass324.352 Da
  • Monoisotopic mass324.078003 Da
  • ChemSpider ID2844760

More details:

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

2,4-Thiazolidinedicarboxylic acid, 3-[(phenylamino)carbonyl]-, dimethyl ester [ACD/Index Name]
3-(Phénylcarbamoyl)-1,3-thiazolidine-2,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3-(phenylcarbamoyl)-1,3-thiazolidine-2,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-3-(phenylcarbamoyl)-1,3-thiazolidin-2,4-dicarboxylat [German] [ACD/IUPAC Name]
2,4-dimethyl 3-(phenylcarbamoyl)-1,3-thiazolidine-2,4-dicarboxylate
294848-66-1 [RN]
dimethyl 3-(anilinocarbonyl)-1,3-thiazolane-2,4-dicarboxylate
DIMETHYL-3-(ANILINOCARBONYL)-1,3-THIAZOLANE-2,4-DICARBOXYLATE
methyl 2-(methoxycarbonyl)-3-(N-phenylcarbamoyl)-1,3-thiazolidine-4-carboxylat e
MFCD00664226 [MDL number]

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

MLS000325660 [DBID]
SMR000170003 [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: 525.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.09
    ACD/KOC (pH 5.5): 155.39
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.09
    ACD/KOC (pH 7.4): 155.39
    Polar Surface Area: 110 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 233.1±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-008  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  97.35
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1584.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -9.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0696
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5212
   Biowin6 (MITI Non-Linear Model):   0.2094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7206
 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):  0.000105 Pa (7.88E-007 mm Hg)
  Log Koa (Koawin est  ): 11.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.508 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7781 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.2
      Log Koc:  1.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.256E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.667  days   
  Kb Half-Life at pH 7:       2.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.065 (BCF = 11.61)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.188E+008  hours   (9.115E+006 days)
    Half-Life from Model Lake : 2.387E+009  hours   (9.944E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000206        3.9          1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 737 hr

    Click to predict properties on the Chemicalize site


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