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ChemSpider 2D Image | N-(4-Cyano-1-oxo-1H-pyrido[2,1-b][1,3]benzothiazol-2-yl)benzamide | C19H11N3O2S

N-(4-Cyano-1-oxo-1H-pyrido[2,1-b][1,3]benzothiazol-2-yl)benzamide

  • Molecular FormulaC19H11N3O2S
  • Average mass345.375 Da
  • Monoisotopic mass345.057190 Da
  • ChemSpider ID111168

More details:






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

Benzamide, N-(4-cyano-1-oxo-1H-pyrido[2,1-b]benzothiazol-2-yl)- [ACD/Index Name]
N-(4-Cyan-1-oxo-1H-pyrido[2,1-b][1,3]benzothiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(4-Cyano-1-oxo-1H-pyrido[2,1-b][1,3]benzothiazol-2-yl)benzamide [ACD/IUPAC Name]
N-(4-Cyano-1-oxo-1H-pyrido[2,1-b][1,3]benzothiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
103897-17-2 [RN]
2-benzamido-4-cyano-1-oxo-1H,5H-pyrido(1,2-a)benzimidazole
2-BENZAMIDO-4-CYANO-1-OXO-1H,5H-PYRIDO[1,2-A]BENZO[D]IMIDAZOLE
BCOPB
Benzamide, N-(4-cyano-1-oxo-1H-pyrido(2,1-b)benzothiazol-2-yl)-
N-(1-Cyano-4-oxo-4H-9-thia-4a-aza-fluoren-3-yl)-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06095800 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 546.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.2±30.1 °C
    Index of Refraction: 1.767
    Molar Refractivity: 94.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.21
    ACD/KOC (pH 5.5): 288.60
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.14
    ACD/KOC (pH 7.4): 272.48
    Polar Surface Area: 99 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 82.2±5.0 dyne/cm
    Molar Volume: 228.5±5.0 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) =  1.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  610.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  263.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.73E-014  (Modified Grain method)
        Subcooled liquid VP: 4.04E-011 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):  133
           log Kow used: 1.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1348 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Allylic/Vinyl Nitriles
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.62E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.325E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.68  (KowWin est)
      Log Kaw used:  -9.453  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.133
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4385
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2671  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7000  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0897
       Biowin6 (MITI Non-Linear Model):   0.0130
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0139
     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):  5.39E-009 Pa (4.04E-011 mm Hg)
      Log Koa (Koawin est  ): 11.133
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  557 
           Octanol/air (Koa) model:  0.0333 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.727 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.6488 E-12 cm3/molecule-sec
          Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.216 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
          Half-Life =    28.296 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1339
          Log Koc:  3.127 
    
     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 = 0.590 (BCF = 3.894)
           log Kow used: 1.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.262E+008  hours   (5.259E+006 days)
        Half-Life from Model Lake : 1.377E+009  hours   (5.738E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.04  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.94  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       0.344           12.2         1000       
       Water     33.1            900          1000       
       Soil      66.5            1.8e+003     1000       
       Sediment  0.094           8.1e+003     0          
         Persistence Time: 934 hr
    
    
    
    
                        

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