ChemSpider 2D Image | N-(1,3-Benzothiazol-2-yl)-2-(6-fluoro-1H-indol-1-yl)acetamide | C17H12FN3OS

N-(1,3-Benzothiazol-2-yl)-2-(6-fluoro-1H-indol-1-yl)acetamide

  • Molecular FormulaC17H12FN3OS
  • Average mass325.360 Da
  • Monoisotopic mass325.068512 Da
  • ChemSpider ID21365662

More details:

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

1H-indole-1-acetamide, N-[(2Z)-2(3H)-benzothiazolylidene]-6-fluoro-
1H-Indole-1-acetamide, N-2-benzothiazolyl-6-fluoro- [ACD/Index Name]
N-(1,3-Benzothiazol-2-yl)-2-(6-fluor-1H-indol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-(6-fluoro-1H-indol-1-yl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-(6-fluoro-1H-indol-1-yl)acétamide [French] [ACD/IUPAC Name]
1049123-80-9 [RN]
N-(1,3-benzothiazol-2-yl)-2-(6-fluoroindol-1-yl)acetamide
N-[(2Z)-1,3-benzothiazol-2(3H)-ylidene]-2-(6-fluoro-1H-indol-1-yl)acetamide
N-1,3-benzothiazol-2-yl-2-(6-fluoro-1H-indol-1-yl)acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.5±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.5±31.8 °C
    Index of Refraction: 1.716
    Molar Refractivity: 89.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 306.75
    ACD/KOC (pH 5.5): 2097.23
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 306.75
    ACD/KOC (pH 7.4): 2097.23
    Polar Surface Area: 72 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 227.1±7.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-010  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  21.23
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4511
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9383  (months      )
   Biowin4 (Primary Survey Model) :   3.2834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2727
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2746
 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):  7.11E-006 Pa (5.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  5.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.8030 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.681E+005
      Log Koc:  5.670 

 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 = 1.656 (BCF = 45.27)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.95E+011  hours   (3.729E+010 days)
    Half-Life from Model Lake : 9.763E+012  hours   (4.068E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.41e-007       1.17         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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