ChemSpider 2D Image | 2-(2-amino-4-phenylthiazol-5-yl)acetic acid | C11H10N2O2S

2-(2-amino-4-phenylthiazol-5-yl)acetic acid

  • Molecular FormulaC11H10N2O2S
  • Average mass234.274 Da
  • Monoisotopic mass234.046295 Da
  • ChemSpider ID257519

More details:

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

(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetic acid [ACD/IUPAC Name]
(2-Amino-4-phenyl-1,3-thiazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
2-(2-amino-4-phenylthiazol-5-yl)acetic acid
49779-98-8 [RN]
5-Thiazoleacetic acid, 2-amino-4-phenyl- [ACD/Index Name]
Acide (2-amino-4-phényl-1,3-thiazol-5-yl)acétique [French] [ACD/IUPAC Name]
MFCD00022453 [MDL number]
(2-Amino-4-phenyl-thiazol-5-yl)-acetic acid
[49779-98-8] [RN]
2-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014429 [DBID]
NCI60_001143 [DBID]
NCIStruc1_000780 [DBID]
NCIStruc2_000656 [DBID]
NSC157421 [DBID]
NSC-157421 [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: 508.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 261.6±26.8 °C
    Index of Refraction: 1.673
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.61
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 167.1±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  1335
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8926.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.273E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -13.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6577
   Biowin2 (Non-Linear Model)     :   0.6888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0240
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3643
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 15.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0078 E-12 cm3/molecule-sec
      Half-Life =     1.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.2
      Log Koc:  2.171 

 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: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+012  hours   (4.377E+010 days)
    Half-Life from Model Lake : 1.146E+013  hours   (4.775E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       2.97e-008       42.7         1000       
   Water     22.5            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 713 hr

    Click to predict properties on the Chemicalize site


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