ChemSpider 2D Image | 3-({5-[(2-Amino-2-oxoethyl)(3-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid | C20H19N3O5S

3-({5-[(2-Amino-2-oxoethyl)(3-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid

  • Molecular FormulaC20H19N3O5S
  • Average mass413.447 Da
  • Monoisotopic mass413.104553 Da
  • ChemSpider ID2955178

More details:

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

3-({5-[(2-Amino-2-oxoethyl)(3-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoesäure [German] [ACD/IUPAC Name]
3-({5-[(2-Amino-2-oxoethyl)(3-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid [ACD/IUPAC Name]
Acide 3-({5-[(2-amino-2-oxoéthyl)(3-méthylphényl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[5-[(2-amino-2-oxoethyl)(3-methylphenyl)amino]-2,4-dioxo-3-thiazolidinyl]methyl]- [ACD/Index Name]
1008189-08-9 [RN]
3-({5-[(carbamoylmethyl)(3-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}methyl)benzoic acid
3-[[5-(N-(2-amino-2-oxoethyl)-3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
3-[5-(Carbamoylmethyl-m-tolyl-amino)-2,4-dioxo-thiazolidin-3-ylmethyl]-benzoic acid
FLOGCUDSCLNBCO-UHFFFAOYSA-N

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

NCGC00099896-01 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 712.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.3±3.0 kJ/mol
    Flash Point: 384.5±35.7 °C
    Index of Refraction: 1.705
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.86
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 146 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 79.1±3.0 dyne/cm
    Molar Volume: 280.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-017  (Modified Grain method)
    Subcooled liquid VP: 3.19E-014 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):  5.436
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Thiazolidinones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -14.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.6469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9895  (months      )
   Biowin4 (Primary Survey Model) :   3.1079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0143
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6182
 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):  4.25E-012 Pa (3.19E-014 mm Hg)
  Log Koa (Koawin est  ): 17.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+005 
       Octanol/air (Koa) model:  4.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.4067 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.573 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245.5
      Log Koc:  2.390 

 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: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.962E+012  hours   (2.901E+011 days)
    Half-Life from Model Lake : 7.595E+013  hours   (3.165E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0194          0.986        1000       
   Water     13.7            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.457           1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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