ChemSpider 2D Image | 5-acetylindole | C10H9NO

5-acetylindole

  • Molecular FormulaC10H9NO
  • Average mass159.185 Da
  • Monoisotopic mass159.068420 Da
  • ChemSpider ID37208

More details:

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

1-(1H-Indol-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(1H-Indol-5-yl)ethanone [ACD/IUPAC Name]
1-(1H-Indol-5-yl)-ethanone
1-(1H-Indol-5-yl)éthanone [French] [ACD/IUPAC Name]
53330-94-2 [RN]
5-acetylindole
Ethanone, 1-(1H-indol-5-yl)- [ACD/Index Name]
"KETONE, INDOL-5-YL METHYL"
"KETONE, INDOL-5-YL METHYL"|1-(1H-INDOL-5-YL)ETHAN-1-ONE
[53330-94-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0118713 [DBID]
CCRIS 4693 [DBID]
ZINC02004636 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 333.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 163.7±27.8 °C
    Index of Refraction: 1.648
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.10
    ACD/KOC (pH 5.5): 339.55
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.10
    ACD/KOC (pH 7.4): 339.55
    Polar Surface Area: 33 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 133.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000256  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  2275
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   4.06E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6786
   Biowin2 (Non-Linear Model)     :   0.5733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8249  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.3506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1125
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 8.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  0.000205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4870 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.1
      Log Koc:  2.444 

 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 = -0.204 (BCF = 0.6255)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.819E+005  hours   (7581 days)
    Half-Life from Model Lake : 1.985E+006  hours   (8.271E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0589          1.83         1000       
   Water     28.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 572 hr

    Click to predict properties on the Chemicalize site


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