ChemSpider 2D Image | 2-(4-Chlorophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanone | C16H14ClNO2

2-(4-Chlorophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanone

  • Molecular FormulaC16H14ClNO2
  • Average mass287.741 Da
  • Monoisotopic mass287.071320 Da
  • ChemSpider ID838788

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

2-(4-Chlorophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-1-(2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-1-(2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
1-[(4-chlorophenoxy)acetyl]indoline
1H-indole, 1-[(4-chlorophenoxy)acetyl]-2,3-dihydro-
2-(4-chlorophenoxy)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone
2-(4-chlorophenoxy)-1-(2,3-dihydroindol-1-yl)ethanone
2-(4-Chloro-phenoxy)-1-(2,3-dihydro-indol-1-yl)-ethanone
2-(4-chlorophenoxy)-1-indolinylethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/36572017 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±27.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.77
    ACD/KOC (pH 5.5): 2691.94
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.78
    ACD/KOC (pH 7.4): 2692.01
    Polar Surface Area: 30 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 221.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-007  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  24.37
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.133E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8249
   Biowin2 (Non-Linear Model)     :   0.9186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1695  (months      )
   Biowin4 (Primary Survey Model) :   3.4813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9353
 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):  0.000716 Pa (5.37E-006 mm Hg)
  Log Koa (Koawin est  ): 10.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00419 
       Octanol/air (Koa) model:  0.00762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4286 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2788
      Log Koc:  3.445 

 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 = 1.801 (BCF = 63.18)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.094E+005  hours   (2.956E+004 days)
    Half-Life from Model Lake : 7.739E+006  hours   (3.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00785         8.72         1000       
   Water     9.95            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.457           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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