ChemSpider 2D Image | 6-Bromo-4-quinolinol | C9H6BrNO

6-Bromo-4-quinolinol

  • Molecular FormulaC9H6BrNO
  • Average mass224.054 Da
  • Monoisotopic mass222.963272 Da
  • ChemSpider ID10277979

More details:

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

145369-94-4 [RN]
332366-57-1 [RN]
4-Quinolinol, 6-bromo- [ACD/Index Name]
6-Brom-4-chinolinol [German] [ACD/IUPAC Name]
6-Bromo-4-hydroxyquinoline
6-Bromo-4-quinoléinol [French] [ACD/IUPAC Name]
6-Bromo-4-quinolinol [ACD/IUPAC Name]
6-Bromoquinolin-4(1H)-one
6-Bromoquinolin-4-ol
[145369-94-4] [RN]
More...

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

MFCD00272435 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H54974
      26-37-60 Alfa Aesar H54974
      36/37/38 Alfa Aesar H54974
      H302+H312+H332 W&J PharmaChem, Inc. 204444
      H315-H319-H335 Alfa Aesar H54974
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H54974
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 204444
      Warning Alfa Aesar H54974
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H54974

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

Density: 1.7±0.1 g/cm3
Boiling Point: 370.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 178.0±22.3 °C
Index of Refraction: 1.718
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.56
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.57
Polar Surface Area: 33 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 131.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000625 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):  447.2
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1117 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.880E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3036
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2670
 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):  0.0833 Pa (0.000625 mm Hg)
  Log Koa (Koawin est  ): 9.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  0.000818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.0615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9135 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.165 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.92
      Log Koc:  1.543 

 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 = 0.141 (BCF = 1.385)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.895E+005  hours   (3.29E+004 days)
    Half-Life from Model Lake : 8.613E+006  hours   (3.589E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00988         13.1         1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.0981          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


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