ChemSpider 2D Image | 3-Bromo-1-methyl-1H-quinolin-2-one | C10H8BrNO

3-Bromo-1-methyl-1H-quinolin-2-one

  • Molecular FormulaC10H8BrNO
  • Average mass238.081 Da
  • Monoisotopic mass236.978912 Da
  • ChemSpider ID235857

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

2(1H)-Quinolinone, 3-bromo-1-methyl- [ACD/Index Name]
3-Brom-1-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Bromo-1-methyl-1H-quinolin-2-one
3-Bromo-1-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Bromo-1-methyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-bromo-1-methylquinolin-2(1h)-one
941-91-3 [RN]
N-Methyl-3-bromo-2(1H)-quinolinone
[941-91-3] [RN]
2(1H)-Quinolinone,3-bromo-1-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/25005001 [DBID]
NSC108475 [DBID]
ZINC02559918 [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: 299.5±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 134.9±27.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.51
    ACD/KOC (pH 5.5): 382.90
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.51
    ACD/KOC (pH 7.4): 382.90
    Polar Surface Area: 20 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 149.5±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  1332
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2832.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -6.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7982
   Biowin2 (Non-Linear Model)     :   0.1068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0925
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 8.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  7.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.00613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1390 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161
      Log Koc:  2.207 

 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 = 0.486 (BCF = 3.06)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.346E+005  hours   (1.394E+004 days)
    Half-Life from Model Lake :  3.65E+006  hours   (1.521E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0295          11.2         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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