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Search term: ZDASUJMDVPTNTF-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Broxyquinoline | C9H5Br2NO

Broxyquinoline

  • Molecular FormulaC9H5Br2NO
  • Average mass302.950 Da
  • Monoisotopic mass300.873779 Da
  • ChemSpider ID2359

More details:



Featured data source



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

5,7-Dibrom-8-chinolinol [German] [ACD/IUPAC Name]
5,7-dibromo-8-hydroxyquinoline
5,7-Dibromo-8-quinoléinol [French] [ACD/IUPAC Name]
5,7-Dibromo-8-quinolinol [ACD/IUPAC Name]
5,7-Dibromoquinolin-8-ol
521-74-4 [RN]
8-Quinolinol, 5,7-dibromo- [ACD/Index Name]
Broxiquinolina [Spanish] [INN]
Broxyquinoline [Wiki]
Broxyquinolinum [Latin]
More...

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

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AIDS020553 [DBID]
AIDS-020553 [DBID]
BRN 0153624 [DBID]
D41600_ALDRICH [DBID]
DivK1c_000776 [DBID]
KBio1_000776 [DBID]
KBio2_001240 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 370.5±37.0 °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: 177.9±26.5 °C
Index of Refraction: 1.739
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 17.99
ACD/KOC (pH 5.5): 118.07
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 19.58
Polar Surface Area: 33 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 147.6±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-007  (Modified Grain method)
    MP  (exp database):  196 deg C
    Subcooled liquid VP: 2.05E-005 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):  51.53
       log Kow used: 3.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  19.4 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.612 mg/L
    Wat Sol (Exper. database match) =  19.40
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   3.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4984
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2415
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  0.00273 Pa (2.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0381 
       Mackay model           :  0.0807 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3194 E-12 cm3/molecule-sec
      Half-Life =     1.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8304
      Log Koc:  3.919 

 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 = 1.551 (BCF = 35.53)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.088E+007  hours   (1.287E+006 days)
    Half-Life from Model Lake : 3.369E+008  hours   (1.404E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000297        35.1         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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