ChemSpider 2D Image | 2-(benzylamino)thiazole-4-carboxylic acid | C11H10N2O2S

2-(benzylamino)thiazole-4-carboxylic acid

  • Molecular FormulaC11H10N2O2S
  • Average mass234.274 Da
  • Monoisotopic mass234.046295 Da
  • ChemSpider ID2982392

More details:

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

165682-79-1 [RN]
2-(Benzylamino)-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-(Benzylamino)-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
2-(benzylamino)thiazole-4-carboxylic acid
2-[(Phenylmethyl)amino]-4-thiazolecarboxylic acid
4-Thiazolecarboxylic acid, 2-[(phenylmethyl)amino]- [ACD/Index Name]
Acide 2-(benzylamino)-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
MFCD06655105 [MDL number]
2-[benzylamino]-1,3-thiazole-4-carboxylic acid
4-thiazolecarboxylic acid, 2-[(phenylmethyl)amino]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 460.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 232.4±29.3 °C
    Index of Refraction: 1.701
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 14.03
    ACD/LogD (pH 7.4): -0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 164.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-007  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  153.6
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1073.4 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 :   4.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.984E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7072
   Biowin2 (Non-Linear Model)     :   0.8804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2281
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4621
 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):  0.00127 Pa (9.54E-006 mm Hg)
  Log Koa (Koawin est  ): 15.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0785 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6770 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.2
      Log Koc:  2.094 

 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: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+011  hours   (7.731E+009 days)
    Half-Life from Model Lake : 2.024E+012  hours   (8.433E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       4.29e-008       17.5         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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