ChemSpider 2D Image | broquinaldol | C10H7Br2NO

broquinaldol

  • Molecular FormulaC10H7Br2NO
  • Average mass316.977 Da
  • Monoisotopic mass314.889435 Da
  • ChemSpider ID59061

More details:

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

15599-52-7 [RN]
2222 [Beilstein]
239-680-0 [EINECS]
5,7-Dibrom-2-methyl-8-chinolinol [German] [ACD/IUPAC Name]
5,7-Dibromo-2-méthyl-8-quinoléinol [French] [ACD/IUPAC Name]
5,7-Dibromo-2-methyl-8-quinolinol [ACD/IUPAC Name]
5,7-dibromo-2-methylquinolin-8-ol
5,7-Dibromo-8-Hydroxyquinaldine
519JDS089K
8-Quinolinol, 5,7-dibromo-2-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023983 [DBID]
AIDS112123 [DBID]
AIDS-112123 [DBID]
e2 [DBID]
NCIOpen2_009486 [DBID]
NSC85838 [DBID]
ZINC00001061 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 367.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 176.0±26.5 °C
    Index of Refraction: 1.714
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 15.67
    ACD/KOC (pH 5.5): 88.32
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 5.11
    ACD/KOC (pH 7.4): 28.84
    Polar Surface Area: 33 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 163.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  14.53
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   4.55E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5464
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2082  (months      )
   Biowin4 (Primary Survey Model) :   3.0546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2330
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2587
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 13.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  4.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1193 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 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 = 1.972 (BCF = 93.77)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.291E+007  hours   (9.546E+005 days)
    Half-Life from Model Lake : 2.499E+008  hours   (1.041E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000232        19.6         1000       
   Water     8.51            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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