ChemSpider 2D Image | 4-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid | C14H14N2O3S

4-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

  • Molecular FormulaC14H14N2O3S
  • Average mass290.338 Da
  • Monoisotopic mass290.072510 Da
  • ChemSpider ID952405

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

4-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(5-méthyl-4-phényl-1,3-thiazol-2-yl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(5-methyl-4-phenyl-2-thiazolyl)amino]-4-oxo- [ACD/Index Name]
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
3-[N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
325471-38-3 [RN]
4-((5-methyl-4-phenylthiazol-2-yl)amino)-4-oxobutanoic acid
AC1LLYLJ
AKOS000599384
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01267972 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 3.10
    ACD/KOC (pH 5.5): 35.96
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 214.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-011  (Modified Grain method)
    Subcooled liquid VP: 8.06E-009 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):  46.04
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  876.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.169E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -15.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0749
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3376
   Biowin6 (MITI Non-Linear Model):   0.1122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1238
 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):  1.07E-006 Pa (8.06E-009 mm Hg)
  Log Koa (Koawin est  ): 18.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79 
       Octanol/air (Koa) model:  1.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0369 E-12 cm3/molecule-sec
      Half-Life =     1.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.5
      Log Koc:  2.366 

 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: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.718E+014  hours   (1.133E+013 days)
    Half-Life from Model Lake : 2.965E+015  hours   (1.236E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.05e-008       28.4         1000       
   Water     17.1            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.242           3.24e+003    0          
     Persistence Time: 772 hr

    Click to predict properties on the Chemicalize site


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