ChemSpider 2D Image | 2-(4-Phenyl-1,3-thiazol-2-yl)acetamide | C11H10N2OS

2-(4-Phenyl-1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC11H10N2OS
  • Average mass218.275 Da
  • Monoisotopic mass218.051376 Da
  • ChemSpider ID621452

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

2-(4-Phenyl-1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(4-Phenyl-1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(4-Phényl-1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-Thiazoleacetamide, 4-phenyl- [ACD/Index Name]
58351-19-2 [RN]
MFCD02180666 [MDL number]
[2-(2-Amino-2-oxoethyl)-1,3-thiazol-4-yl]benzene
2-(2-Amino-2-oxoethyl)-4-phenyl-1,3-thiazole
2-(2-Amino-2-oxoethyl)-4-phenyl-1,3-thiazole, [2-(2-Amino-2-oxoethyl)-1,3-thiazol-4-yl]benzene
2-(2-Amino-2-oxoethyl)-4-phenyl-1,3-thiazole; [2-(2-Amino-2-oxoethyl)-1,3-thiazol-4-yl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_004063 [DBID]
MLS000681525 [DBID]
SDCCGMLS-0065054.P001 [DBID]
SDCCGMLS-0065054.P002 [DBID]
SDCCGMLS-0065054.P003 [DBID]
SMR000269192 [DBID]
ZINC00105373 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.7±24.0 °C
    Index of Refraction: 1.625
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.59
    ACD/KOC (pH 5.5): 162.25
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.59
    ACD/KOC (pH 7.4): 162.30
    Polar Surface Area: 84 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 171.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-008  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  2676
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2462.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.629E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0365
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1830
   Biowin6 (MITI Non-Linear Model):   0.0917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2080
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 13.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  2.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0510 E-12 cm3/molecule-sec
      Half-Life =     1.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4670
      Log Koc:  3.669 

 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 = 0.308 (BCF = 2.035)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.755E+010  hours   (7.311E+008 days)
    Half-Life from Model Lake : 1.914E+011  hours   (7.975E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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-007       28.4         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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