Found 1542 results

Search term: DATA_SOURCE in ('Adesis')

ChemSpider 2D Image | 5-Bromo-1H-pyrrolo[2,3-b]pyridine | C7H5BrN2

5-Bromo-1H-pyrrolo[2,3-b]pyridine

  • Molecular FormulaC7H5BrN2
  • Average mass197.032 Da
  • Monoisotopic mass195.963608 Da
  • ChemSpider ID8483398

More details:






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

183208-35-7 [RN]
1H-Pyrrolo[2,3-b]pyridine, 5-bromo- [ACD/Index Name]
5-Brom-1H-pyrrolo[2,3-b]pyridin [German] [ACD/IUPAC Name]
5-Bromo-1H-pyrrolo[2,3-b]pyridine [ACD/IUPAC Name]
5-Bromo-1H-pyrrolo[2,3-b]pyridine [French] [ACD/IUPAC Name]
5-Bromo-7-azaindole
T56 BM INJ GE [WLN]
5-brom-7-azaindol
5-Bromo-1,7-diaza-1H-indene
More...

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

MFCD06659677 [DBID] [MDL number]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-Yellow Powder Novochemy [NC-05174]
      Not Available Novochemy [NC-10034]
    • Safety:

      20/21/22 Novochemy [NC-10034]
      20/21/36/37/39 Novochemy [NC-05174] , [NC-10034]
      26-37 Alfa Aesar H50040
      36/37/38 Alfa Aesar H50040
      36/37/38 Novochemy [NC-05174]
      GHS07; GHS09 Novochemy [NC-05174] , [NC-10034]
      H315-H319-H335 Alfa Aesar H50040
      H332; H403 Novochemy [NC-05174] , [NC-10034]
      Harmful/Irritant/Corrosive/Light Sensitive/Store under Argon SynQuest 3H32-9-M6, 65193
      IRRITANT Matrix Scientific 020022
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-05174] , [NC-10034]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50040
      R52/53 Novochemy [NC-05174] , [NC-10034]
      Warning Alfa Aesar H50040
      Warning Novochemy [NC-05174] , [NC-10034]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50040
      Xn Abblis Chemicals AB1004530

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 311.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 142.1±22.3 °C
Index of Refraction: 1.728
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.16
ACD/KOC (pH 5.5): 379.34
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.20
ACD/KOC (pH 7.4): 379.94
Polar Surface Area: 29 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 111.3±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000464  (Modified Grain method)
    Subcooled liquid VP: 0.00194 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):  1042
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -7.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.2351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.259 Pa (0.00194 mm Hg)
  Log Koa (Koawin est  ): 9.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000419 
       Mackay model           :  0.000927 
       Octanol/air (Koa) model:  0.0796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9439 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 0.777 (BCF = 5.986)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+006  hours   (7.412E+004 days)
    Half-Life from Model Lake : 1.941E+007  hours   (8.086E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00444         2.65         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form