ChemSpider 2D Image | amicarthiazol | C11H11N3OS

amicarthiazol

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID642732

More details:






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

amicarthiazol
21452-14-2 [RN]
2-Amino-4-methyl-1,3-thiazole-5-carboxanilide
2-Amino-4-methyl-5-carboxanilidothiazole
2-Amino-4-methyl-5-phenylcarbamoylthiazole
2-Amino-4-methyl-N-phenyl-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
2-Amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
2-Amino-4-méthyl-N-phényl-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
2-Amino-4-methyl-N-phenyl-5-thiazolecarboxamide
2-Amino-4-methyl-thiazole-5-carboxylic acid phenylamide
More...

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

F 849 [DBID]
CCRIS 4693 [DBID]
ZINC00151971 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27993]
    • Safety:

      20/21/22 Novochemy [NC-27993]
      20/21/36/37/39 Novochemy [NC-27993]
      GHS07; GHS09 Novochemy [NC-27993]
      H304; H332; H403 Novochemy [NC-27993]
      P301+P310; P337+P313 Novochemy [NC-27993]
      R22 Novochemy [NC-27993]
      Warning Novochemy [NC-27993]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 354.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.2±24.6 °C
Index of Refraction: 1.712
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.70
ACD/KOC (pH 5.5): 149.51
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 151.16
Polar Surface Area: 96 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 169.6±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 6.99E-007 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):  488.7
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.045E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -13.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.9457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0696
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6403
 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):  9.32E-005 Pa (6.99E-007 mm Hg)
  Log Koa (Koawin est  ): 15.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  2.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9525 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.1
      Log Koc:  2.722 

 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 = 0.902 (BCF = 7.975)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+012  hours   (1.099E+011 days)
    Half-Life from Model Lake : 2.878E+013  hours   (1.199E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       8.18e-009       18.4         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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