ChemSpider 2D Image | 2-Bromobenzo[f]quinoline | C13H8BrN

2-Bromobenzo[f]quinoline

  • Molecular FormulaC13H8BrN
  • Average mass258.113 Da
  • Monoisotopic mass256.984009 Da
  • ChemSpider ID166591

More details:

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

2-Brombenzo[f]chinolin [German] [ACD/IUPAC Name]
2-Bromobenzo[f]quinoléine [French] [ACD/IUPAC Name]
2-Bromobenzo[f]quinoline [ACD/IUPAC Name]
benzo(f)quinoline, 2-bromo-
Benzo[f]quinoline, 2-bromo- [ACD/Index Name]
2-Bromobenzoquinoline
68633-87-4 [RN]
80073-10-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 384.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 186.2±20.4 °C
Index of Refraction: 1.745
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.55
ACD/KOC (pH 5.5): 3605.33
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 656.18
ACD/KOC (pH 7.4): 3614.31
Polar Surface Area: 13 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 167.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-006  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  0.4213
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-008  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.603E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5143
   Biowin2 (Non-Linear Model)     :   0.0883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.00363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6656 E-12 cm3/molecule-sec
      Half-Life =     1.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 2.541 (BCF = 347.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.114E+004  hours   (880.8 days)
    Half-Life from Model Lake : 2.307E+005  hours   (9615 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.241           45.3         1000       
   Water     11.8            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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