ChemSpider 2D Image | 5-Acetylindoline | C10H11NO

5-Acetylindoline

  • Molecular FormulaC10H11NO
  • Average mass161.200 Da
  • Monoisotopic mass161.084061 Da
  • ChemSpider ID221831

More details:

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

1-(2,3-dihydro-1H-indol-5-yl)ethan-1-one
1-(2,3-Dihydro-1H-indol-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-5-yl)ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-5-yl)-ethanone
1-(2,3-Dihydro-1H-indol-5-yl)éthanone [French] [ACD/IUPAC Name]
16078-34-5 [RN]
240-223-2 [EINECS]
5-Acetylindoline
Ethanone, 1- (2,3-dihydro-1H-indol-5-yl)-
Ethanone, 1-(2,3-dihydro-1H-indol-5-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00090836 [DBID]
BAS 07664732 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_000552 [DBID]
NSC221152 [DBID]
NSC75568 [DBID]
ZINC01701691 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 338.7±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 156.2±25.0 °C
    Index of Refraction: 1.559
    Molar Refractivity: 47.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.21
    ACD/KOC (pH 5.5): 266.76
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.22
    ACD/KOC (pH 7.4): 266.94
    Polar Surface Area: 29 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 146.1±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0024  (Modified Grain method)
    Subcooled liquid VP: 0.00712 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):  1.059e+005
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.807E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -6.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.7984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.2687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0813
 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):  0.949 Pa (0.00712 mm Hg)
  Log Koa (Koawin est  ): 7.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  7.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.000629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.9075 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.324500 E-17 cm3/molecule-sec
      Half-Life =     0.345 Days (at 7E11 mol/cm3)
      Half-Life =      8.273 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.24
      Log Koc:  1.979 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+005  hours   (4555 days)
    Half-Life from Model Lake : 1.193E+006  hours   (4.97E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0685          0.941        1000       
   Water     39.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 444 hr

    Click to predict properties on the Chemicalize site


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