ChemSpider 2D Image | 2-(4-Bromo-2,6-dimethylphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanone | C18H18BrNO2

2-(4-Bromo-2,6-dimethylphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanone

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID1255960

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

2-(4-Brom-2,6-dimethylphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-(4-Bromo-2,6-dimethylphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
2-(4-Bromo-2,6-diméthylphénoxy)-1-(2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-bromo-2,6-dimethylphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
1-[(4-bromo-2,6-dimethylphenoxy)acetyl]indoline
1H-indole, 1-[(4-bromo-2,6-dimethylphenoxy)acetyl]-2,3-dihydro-
2-(4-bromo-2,6-dimethylphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone
2-(4-bromo-2,6-dimethylphenoxy)-1-(2,3-dihydroindol-1-yl)ethanone
2-(4-Bromo-2,6-dimethyl-phenoxy)-1-(2,3-dihydro-indol-1-yl)-ethanone
2-(4-bromo-2,6-dimethylphenoxy)-1-indolinylethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42283334 [DBID]
ZINC01459349 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 539.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.8±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1337.95
    ACD/KOC (pH 5.5): 6018.66
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1337.99
    ACD/KOC (pH 7.4): 6018.83
    Polar Surface Area: 30 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 258.0±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) =  4.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  184.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
        Subcooled liquid VP: 7.32E-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):  0.6489
           log Kow used: 4.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1514 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.15E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.147E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.59  (KowWin est)
      Log Kaw used:  -7.427  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.017
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9718
       Biowin2 (Non-Linear Model)     :   0.9472
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9302  (months      )
       Biowin4 (Primary Survey Model) :   3.2514  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2747
       Biowin6 (MITI Non-Linear Model):   0.0922
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0857
     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):  9.76E-005 Pa (7.32E-007 mm Hg)
      Log Koa (Koawin est  ): 12.017
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0307 
           Octanol/air (Koa) model:  0.255 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.526 
           Mackay model           :  0.711 
           Octanol/air (Koa) model:  0.953 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  30.6581 E-12 cm3/molecule-sec
          Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.187 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7622
          Log Koc:  3.882 
    
     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 = 2.832 (BCF = 679.9)
           log Kow used: 4.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.214E+006  hours   (5.06E+004 days)
        Half-Life from Model Lake : 1.325E+007  hours   (5.52E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              60.67  percent
        Total biodegradation:        0.56  percent
        Total sludge adsorption:    60.11  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       0.00929         8.37         1000       
       Water     7.66            1.44e+003    1000       
       Soil      83              2.88e+003    1000       
       Sediment  9.31            1.3e+004     0          
         Persistence Time: 3.04e+003 hr
    
    
    
    
                        

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