ChemSpider 2D Image | 3-BENZOYLINDOLE | C15H11NO

3-BENZOYLINDOLE

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID76537

More details:

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

(1H-INDOL-3-YL)-PHENYL-METHANONE
15224-25-6 [RN]
1H-Indol-3-yl(phenyl)methanon [German] [ACD/IUPAC Name]
1H-Indol-3-yl(phenyl)methanone [ACD/IUPAC Name]
1H-Indol-3-yl(phényl)méthanone [French] [ACD/IUPAC Name]
239-274-3 [EINECS]
3-BENZOYLINDOLE
Indole, 3-benzoyl-
Methanone, 1H-indol-3-ylphenyl- [ACD/Index Name]
(1H-Indol-3-yl)(phenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PCO4O32860 [DBID]
BAS 02078003 [DBID]
NSC149903 [DBID]
NSC81264 [DBID]
UNII:PCO4O32860 [DBID]
UNII-PCO4O32860 [DBID]
ZINC00142359 [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: 422.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 214.9±28.6 °C
Index of Refraction: 1.684
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.26
ACD/KOC (pH 5.5): 2010.95
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.26
ACD/KOC (pH 7.4): 2010.95
Polar Surface Area: 33 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 180.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.65E-005 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):  61.62
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7771
   Biowin2 (Non-Linear Model)     :   0.7708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2538
   Biowin6 (MITI Non-Linear Model):   0.1386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2919
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.71 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1625 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6622
      Log Koc:  3.821 

 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 = 0.931 (BCF = 8.528)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.73E+006  hours   (1.138E+005 days)
    Half-Life from Model Lake : 2.978E+007  hours   (1.241E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00246         1.81         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.455           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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