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Search term: MF = 'C_{22}H_{17}NO'
ChemSpider 2D Image | (1-Benzyl-1H-indol-3-yl)(phenyl)methanone | C22H17NO

(1-Benzyl-1H-indol-3-yl)(phenyl)methanone

  • Molecular FormulaC22H17NO
  • Average mass311.376 Da
  • Monoisotopic mass311.131012 Da
  • ChemSpider ID1082856

More details:

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

(1-Benzyl-1H-indol-3-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(1-Benzyl-1H-indol-3-yl)(phenyl)methanone [ACD/IUPAC Name]
(1-Benzyl-1H-indol-3-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
261637-73-4 [RN]
Methanone, phenyl[1-(phenylmethyl)-1H-indol-3-yl]- [ACD/Index Name]
Phenyl[1-(phenylmethyl)-1H-indol-3-yl]methanone
(1-Benzyl-1H-indol-3-yl)-phenyl-methanone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±25.4 °C
Index of Refraction: 1.620
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4425.66
ACD/KOC (pH 5.5): 14170.47
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4425.66
ACD/KOC (pH 7.4): 14170.47
Polar Surface Area: 22 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 280.7±7.0 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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-007 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):  0.2271
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.508E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -7.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8623
   Biowin2 (Non-Linear Model)     :   0.8497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0289
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5582
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  3.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.9415 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.614E+005
      Log Koc:  5.664 

 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 = 2.667 (BCF = 464.8)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+006  hours   (7.827E+004 days)
    Half-Life from Model Lake : 2.049E+007  hours   (8.539E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0111          1.74         1000       
   Water     6.15            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  36.4            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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