ChemSpider 2D Image | 2-(4-Bromo-2-methylphenoxy)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone | C18H18BrNO2

2-(4-Bromo-2-methylphenoxy)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID875329

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

2-(4-Brom-2-methylphenoxy)-1-(3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Bromo-2-méthylphénoxy)-1-(3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-Bromo-2-methylphenoxy)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
Ethanone, 2-(4-bromo-2-methylphenoxy)-1-(3,4-dihydro-1(2H)-quinolinyl)- [ACD/Index Name]
1-[(4-bromo-2-methylphenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
2-(4-bromo-2-methylphenoxy)-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one
2-(4-bromo-2-methylphenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
2-(4-Bromo-2-methyl-phenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)-ethanone
2-(4-bromo-2-methylphenoxy)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone
2-(4-bromo-2-methylphenoxy)-1-[3,4-dihydro-1(2H)-quinolinyl]-1-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41328774 [DBID]
ZINC00675005 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 546.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.5±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1471.14
    ACD/KOC (pH 5.5): 6441.70
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1471.19
    ACD/KOC (pH 7.4): 6441.90
    Polar Surface Area: 30 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 259.4±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) =  4.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  444.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  182.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
        Subcooled liquid VP: 6.89E-007 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):  0.7247
           log Kow used: 4.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.802 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.10E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.033E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.53  (KowWin est)
      Log Kaw used:  -7.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.877
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9171
       Biowin2 (Non-Linear Model)     :   0.9096
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0050  (months      )
       Biowin4 (Primary Survey Model) :   3.3200  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2612
       Biowin6 (MITI Non-Linear Model):   0.0964
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9294
     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):  9.19E-005 Pa (6.89E-007 mm Hg)
      Log Koa (Koawin est  ): 11.877
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0327 
           Octanol/air (Koa) model:  0.185 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.541 
           Mackay model           :  0.723 
           Octanol/air (Koa) model:  0.937 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.3638 E-12 cm3/molecule-sec
          Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.735 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8503
          Log Koc:  3.930 
    
     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 = 2.789 (BCF = 615.4)
           log Kow used: 4.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.01E+006  hours   (4.209E+004 days)
        Half-Life from Model Lake : 1.102E+007  hours   (4.592E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              57.60  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    57.07  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       0.0114          7.47         1000       
       Water     7.88            1.44e+003    1000       
       Soil      83.8            2.88e+003    1000       
       Sediment  8.34            1.3e+004     0          
         Persistence Time: 2.98e+003 hr
    
    
    
    
                        

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