ChemSpider 2D Image | 2-(4-Bromophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-2-methyl-1-propanone | C18H18BrNO2

2-(4-Bromophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-2-methyl-1-propanone

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID1247970

More details:






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

1-Propanone, 2-(4-bromophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-2-methyl- [ACD/Index Name]
2-(4-Bromophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-2-methyl-1-propanone [ACD/IUPAC Name]
2-(4-Bromophénoxy)-1-(2,3-dihydro-1H-indol-1-yl)-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
2-(4-bromophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-2-methylpropan-1-one
2-(4-Bromphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-[2-(4-bromophenoxy)-2-methylpropanoyl]indoline
1H-indole, 1-[2-(4-bromophenoxy)-2-methyl-1-oxopropyl]-2,3-dihydro-
2-(4-bromophenoxy)-1-(2,3-dihydroindol-1-yl)-2-methylpropan-1-one
2-(4-bromophenoxy)-1-indolinyl-2-methylpropan-1-one
634172-38-6 [RN]
More...

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

A3217/0136499 [DBID]
MLS000538526 [DBID]
SMR000144563 [DBID]
ZINC01440214 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 527.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.1±27.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1290.87
    ACD/KOC (pH 5.5): 5866.31
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1290.92
    ACD/KOC (pH 7.4): 5866.52
    Polar Surface Area: 30 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 258.5±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) =  4.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  431.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  174.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.94E-008  (Modified Grain method)
        Subcooled liquid VP: 1.42E-006 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):  1.007
           log Kow used: 4.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6858 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.855E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.36  (KowWin est)
      Log Kaw used:  -7.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.628
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6785
       Biowin2 (Non-Linear Model)     :   0.5022
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8678  (months      )
       Biowin4 (Primary Survey Model) :   3.2350  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2272
       Biowin6 (MITI Non-Linear Model):   0.0658
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0524
     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):  0.000189 Pa (1.42E-006 mm Hg)
      Log Koa (Koawin est  ): 11.628
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0158 
           Octanol/air (Koa) model:  0.104 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.364 
           Mackay model           :  0.559 
           Octanol/air (Koa) model:  0.893 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.1012 E-12 cm3/molecule-sec
          Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.917 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6849
          Log Koc:  3.836 
    
     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 = 2.660 (BCF = 457.5)
           log Kow used: 4.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.419E+005  hours   (3.508E+004 days)
        Half-Life from Model Lake : 9.184E+006  hours   (3.827E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              48.51  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    48.05  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       0.00982         9.84         1000       
       Water     8.14            1.44e+003    1000       
       Soil      86.1            2.88e+003    1000       
       Sediment  5.79            1.3e+004     0          
         Persistence Time: 2.94e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement