ChemSpider 2D Image | Ethanone, 1-(3-indolyl)-2-phenyl- | C16H13NO

Ethanone, 1-(3-indolyl)-2-phenyl-

  • Molecular FormulaC16H13NO
  • Average mass235.281 Da
  • Monoisotopic mass235.099716 Da
  • ChemSpider ID234313

More details:

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

1-(1H-Indol-3-yl)-2-phenylethanon [German] [ACD/IUPAC Name]
1-(1H-Indol-3-yl)-2-phenylethanone [ACD/IUPAC Name]
1-(1H-Indol-3-yl)-2-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1H-indol-3-yl)-2-phenyl- [ACD/Index Name]
Ethanone, 1-(1H-indole-3-yl)-2-phenyl-
Ethanone, 1-(3-indolyl)-2-phenyl-
[40281-54-7] [RN]
1-(1H-indol-3-yl)-2-phenylethan-1-one
1-(1H-Indol-3-yl)-2-phenyl-ethanone
40281-54-7 [RN]
More...

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

NSC105331 [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: 442.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 226.4±29.2 °C
Index of Refraction: 1.676
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 292.80
ACD/KOC (pH 5.5): 2028.51
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 292.80
ACD/KOC (pH 7.4): 2028.51
Polar Surface Area: 33 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 194.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-007  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  32.67
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.041E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8251
   Biowin2 (Non-Linear Model)     :   0.8307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1564
   Biowin6 (MITI Non-Linear Model):   0.0865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4137
 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):  0.00115 Pa (8.64E-006 mm Hg)
  Log Koa (Koawin est  ): 11.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.086 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9306 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 1.111 (BCF = 12.92)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.908E+006  hours   (2.878E+005 days)
    Half-Life from Model Lake : 7.536E+007  hours   (3.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00106         1.76         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.741           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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