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ChemSpider 2D Image | Kenpaullone | C16H11BrN2O

Kenpaullone

  • Molecular FormulaC16H11BrN2O
  • Average mass327.175 Da
  • Monoisotopic mass326.005463 Da
  • ChemSpider ID3688

More details:






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

142273-20-9 [RN]
9-Brom-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-on [German] [ACD/IUPAC Name]
9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one [ACD/IUPAC Name]
9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazépin-6(5H)-one [French] [ACD/IUPAC Name]
Indolo[3,2-d][1]benzazepin-6(5H)-one, 9-bromo-7,12-dihydro- [ACD/Index Name]
Kenpaullone
MFCD02683595 [MDL number]
14383-51-8 [RN]
14-bromo-8,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
14-bromo-8,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 664704 [DBID]
9-Bromopaullone;NSC-664704 [DBID]
AIDS143580 [DBID]
AIDS-143580 [DBID]
EU-0100647 [DBID]
K3888_SIGMA [DBID]
Lopac-K-3888 [DBID]
MLS002702152 [DBID]
NCGC00015582-01 [DBID]
NCGC00025143-01 [DBID]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 613.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.5±28.7 °C
    Index of Refraction: 1.730
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 419.54
    ACD/KOC (pH 5.5): 2623.95
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 419.64
    ACD/KOC (pH 7.4): 2624.56
    Polar Surface Area: 45 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 205.0±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) =  3.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  530.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
        Subcooled liquid VP: 4.48E-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):  0.4059
           log Kow used: 3.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.9728 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.14E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.235E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.76  (KowWin est)
      Log Kaw used:  -12.332  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.092
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7463
       Biowin2 (Non-Linear Model)     :   0.4883
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2111  (months      )
       Biowin4 (Primary Survey Model) :   3.3591  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0340
       Biowin6 (MITI Non-Linear Model):   0.0216
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5216
     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):  5.97E-007 Pa (4.48E-009 mm Hg)
      Log Koa (Koawin est  ): 16.092
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.02 
           Octanol/air (Koa) model:  3.03E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 136.3654 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.941 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.598E+004
          Log Koc:  4.204 
    
     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 = 2.195 (BCF = 156.6)
           log Kow used: 3.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  9.29E+010  hours   (3.871E+009 days)
        Half-Life from Model Lake : 1.013E+012  hours   (4.223E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.42  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    20.18  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       1.6e-005        1.88         1000       
       Water     8.8             1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  1.46            1.3e+004     0          
         Persistence Time: 2.88e+003 hr
    
    
    
    
                        

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