ChemSpider 2D Image | 6-Bromo-2-(4-bromophenyl)-3-methyl-4-quinolinecarboxylic acid | C17H11Br2NO2

6-Bromo-2-(4-bromophenyl)-3-methyl-4-quinolinecarboxylic acid

  • Molecular FormulaC17H11Br2NO2
  • Average mass421.083 Da
  • Monoisotopic mass418.915649 Da
  • ChemSpider ID1381777

More details:

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

4-Quinolinecarboxylic acid, 6-bromo-2-(4-bromophenyl)-3-methyl- [ACD/Index Name]
6-Brom-2-(4-bromphenyl)-3-methyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Bromo-2-(4-bromophenyl)-3-methyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
6-bromo-2-(4-bromophenyl)-3-methylquinoline-4-carboxylic acid
Acide 6-bromo-2-(4-bromophényl)-3-méthyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
351000-31-2 [RN]
6-Bromo-2-(4-bromophenyl)-3-methylquinoline-4-
6-Bromo-2-(4-bromo-phenyl)-3-methyl-quinoline-4-carboxylic acid
AC1LX6Z6
AG-A-89063
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360808 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 526.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.0±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 18.87
    ACD/KOC (pH 5.5): 45.01
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 8.97
    ACD/KOC (pH 7.4): 21.38
    Polar Surface Area: 50 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 243.2±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  0.0266
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-013  atm-m3/mole
   Group Method:   1.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -11.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5579
   Biowin2 (Non-Linear Model)     :   0.0347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0096  (months      )
   Biowin4 (Primary Survey Model) :   2.8724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2689
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0619
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 16.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  1.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1416 E-12 cm3/molecule-sec
      Half-Life =     2.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.747E+004
      Log Koc:  4.439 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.193E+009  hours   (2.58E+008 days)
    Half-Life from Model Lake : 6.756E+010  hours   (2.815E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       6.81e-005       62           1000       
   Water     3.05            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

    Click to predict properties on the Chemicalize site


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