ChemSpider 2D Image | 6-Bromo-4-methyl-2-quinolinol | C10H8BrNO

6-Bromo-4-methyl-2-quinolinol

  • Molecular FormulaC10H8BrNO
  • Average mass238.081 Da
  • Monoisotopic mass236.978912 Da
  • ChemSpider ID4884215

More details:

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

2-quinolinol, 6-bromo-4-methyl- [ACD/Index Name]
6-Brom-4-methyl-2-chinolinol [German] [ACD/IUPAC Name]
6-bromo-4-methyl-1,2-dihydroquinolin-2-one
6-Bromo-4-methyl-1H-quinolin-2-one
6-Bromo-4-méthyl-2-quinoléinol [French] [ACD/IUPAC Name]
6-Bromo-4-methyl-2-quinolinol [ACD/IUPAC Name]
6-Bromo-4-methylquinolin-2-ol
89446-19-5 [RN]
[89446-19-5] [RN]
1-Phenyl-3-thiophen-2-yl-1H-pyrazole-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4080/0173871 [DBID]
CCRIS 4693 [DBID]
ZINC04632197 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 416.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 205.7±27.3 °C
Index of Refraction: 1.692
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.95
ACD/KOC (pH 5.5): 953.50
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.25
ACD/KOC (pH 7.4): 947.14
Polar Surface Area: 33 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 147.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  121.6
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7340
   Biowin2 (Non-Linear Model)     :   0.6550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3285
   Biowin6 (MITI Non-Linear Model):   0.1749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1712
 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):  0.00452 Pa (3.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.00838 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0234 
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  0.401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0458 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.7
      Log Koc:  2.313 

 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 = 1.423 (BCF = 26.47)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+006  hours   (9.114E+004 days)
    Half-Life from Model Lake : 2.386E+007  hours   (9.943E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0032          1.52         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.195           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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