ChemSpider 2D Image | N-(4-Bromophenyl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide | C16H13BrN2O2S

N-(4-Bromophenyl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide

  • Molecular FormulaC16H13BrN2O2S
  • Average mass377.256 Da
  • Monoisotopic mass375.988098 Da
  • ChemSpider ID5775528

More details:

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

3(2H)-Benzothiazolepropanamide, N-(4-bromophenyl)-2-oxo- [ACD/Index Name]
N-(4-Bromophenyl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide [ACD/IUPAC Name]
N-(4-Bromophényl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamid [German] [ACD/IUPAC Name]
851989-92-9 [RN]
MFCD04468284
N-(4-bromophenyl)-3-(2-oxo(3-hydrobenzothiazol-3-yl))propanamide
N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
N-(4-bromophenyl)-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide
N-(4-bromophenyl)-3-(2-oxobenzo[d]thiazol-3(2H)-yl)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05015093 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 252.85
    ACD/KOC (pH 5.5): 1826.30
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 252.85
    ACD/KOC (pH 7.4): 1826.30
    Polar Surface Area: 75 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 236.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  2.272
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7473
   Biowin2 (Non-Linear Model)     :   0.4193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1286  (months      )
   Biowin4 (Primary Survey Model) :   3.5490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0043
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4433
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 11.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  0.0728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0539 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.4
      Log Koc:  2.562 

 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 = 2.248 (BCF = 177.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.038E+006  hours   (8.492E+004 days)
    Half-Life from Model Lake : 2.223E+007  hours   (9.264E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.145           9.85         1000       
   Water     11.6            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  2.29            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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