ChemSpider 2D Image | (2-BENZOYLAMINO-THIAZOL-4-YL)-ACETIC ACID | C12H10N2O3S

(2-BENZOYLAMINO-THIAZOL-4-YL)-ACETIC ACID

  • Molecular FormulaC12H10N2O3S
  • Average mass262.284 Da
  • Monoisotopic mass262.041199 Da
  • ChemSpider ID589716

More details:

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

(2-BENZOYLAMINO-THIAZOL-4-YL)-ACETIC ACID
[2-(Benzoylamino)-1,3-thiazol-4-yl]acetic acid [ACD/IUPAC Name]
[2-(Benzoylamino)-1,3-thiazol-4-yl]essigsäure [German] [ACD/IUPAC Name]
2-(2-benzamido-1,3-thiazol-4-yl)acetic acid
2-[2-(benzoylamino)-1,3-thiazol-4-yl]acetic acid
329698-00-2 [RN]
4-Thiazoleacetic acid, 2-(benzoylamino)- [ACD/Index Name]
Acide [2-(benzoylamino)-1,3-thiazol-4-yl]acétique [French] [ACD/IUPAC Name]
MFCD00832130 [MDL number]
AC1LDXXU
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.38
    ACD/LogD (pH 7.4): -1.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 73.6±3.0 dyne/cm
    Molar Volume: 178.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-010  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  495.8
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2565.5 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 :   7.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.139E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -15.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0883
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8771  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2332
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0212
 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):  9.44E-006 Pa (7.08E-008 mm Hg)
  Log Koa (Koawin est  ): 17.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  6.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2127 E-12 cm3/molecule-sec
      Half-Life =     2.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.15
      Log Koc:  1.493 

 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: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+014  hours   (5.541E+012 days)
    Half-Life from Model Lake : 1.451E+015  hours   (6.045E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       2.5e-009        60.9         1000       
   Water     24.1            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 697 hr

    Click to predict properties on the Chemicalize site


    Advertisement