ChemSpider 2D Image | 4-(4-Acetamidophenyl)-2-thiazolamine | C11H11N3OS

4-(4-Acetamidophenyl)-2-thiazolamine

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID453479

More details:

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

21674-96-4 [RN]
2-Amino-4-(p-acetamidophenyl)thiazole
4'-(2-Amino-4-thiazolyl)acetanilide
4-(4-Acetamidophenyl)-2-aminothiazole
4-(4-Acetamidophenyl)-2-thiazolamine
Acetamide, N-[4-(2-amino-4-thiazolyl)phenyl]- [ACD/Index Name]
Acetanilide, 4'-(2-amino-4-thiazolyl)-
MFCD00207103 [MDL number]
N-(4-(4-Amino-3,5-thiazolyl)phenyl)ethanamide
N-[4-(2-Amino-1,3-thiazol-4-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
More...

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

653527_ALDRICH [DBID]
BAS 01247541 [DBID]
BIM-0030950.P001 [DBID]
CBMicro_030947 [DBID]
EU-0041693 [DBID]
ZINC00058195 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      252-256 °C Indofine [25-046]
      248-252 °C Alfa Aesar
      250 °C Jean-Claude Bradley Open Melting Point Dataset 4248
      248-252 °C Alfa Aesar H27854
      252-256 °C Indofine [25-046] , [25-046]
      252-256 °C Parchem – fine & specialty chemicals 44885
      252-256 °C Sigma-Aldrich ALDRICH-653527
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H27854

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

Density: 1.4±0.1 g/cm3
Boiling Point: 526.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±25.4 °C
Index of Refraction: 1.687
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 96.05
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.60
ACD/KOC (pH 7.4): 103.72
Polar Surface Area: 96 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 172.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1039
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1660.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6129
   Biowin2 (Non-Linear Model)     :   0.6178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5663
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 16.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  2.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9570 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1264
      Log Koc:  3.102 

 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 = 0.606 (BCF = 4.041)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.515E+012  hours   (3.131E+011 days)
    Half-Life from Model Lake : 8.198E+013  hours   (3.416E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.92e-009       19.8         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


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