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ChemSpider 2D Image | 1-benzoyl-6-bromo-1H-pyrrolo[2,3-b]pyridine | C14H9BrN2O

1-benzoyl-6-bromo-1H-pyrrolo[2,3-b]pyridine

  • Molecular FormulaC14H9BrN2O
  • Average mass301.138 Da
  • Monoisotopic mass299.989807 Da
  • ChemSpider ID11630520

More details:

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

(6-Brom-1H-pyrrolo[2,3-b]pyridin-1-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(6-Bromo-1H-pyrrolo[2,3-b]pyridin-1-yl)(phenyl)methanone [ACD/IUPAC Name]
(6-Bromo-1H-pyrrolo[2,3-b]pyridin-1-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
143468-12-6 [RN]
1-benzoyl-6-bromo-1H-pyrrolo[2,3-b]pyridine
Methanone, (6-bromo-1H-pyrrolo[2,3-b]pyridin-1-yl)phenyl- [ACD/Index Name]
(6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone
[143468-12-6] [RN]
1-(4-ethylsulfonylphenyl)ethanone
1184689-45-9 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 363.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.9±25.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 74.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.50
    ACD/KOC (pH 5.5): 812.13
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.50
    ACD/KOC (pH 7.4): 812.15
    Polar Surface Area: 35 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 197.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-007  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  15.63
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.2412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0570
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.000956 Pa (7.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00314 
       Octanol/air (Koa) model:  0.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7214 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+004
      Log Koc:  4.078 

 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 = 1.904 (BCF = 80.25)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+007  hours   (1.028E+006 days)
    Half-Life from Model Lake :  2.69E+008  hours   (1.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000349        2.6          1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.646           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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