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ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-2-phenylacetamide | C18H18N2O

N-[2-(1H-Indol-3-yl)ethyl]-2-phenylacetamide

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID181264

More details:






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

Benzeneacetamide, N-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)ethyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-2-phénylacétamide [French] [ACD/IUPAC Name]
19462-24-9 [RN]
4-22-00-04334 [Beilstein]
AC1L4M6M
AGN-PC-0JN2YR
Benzeneacetamide, N-(2-(3-indolyl)ethyl)-
Benzeneacetamide,N-[2-(1H-indol-3-yl)ethyl]-
More...

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

AQ-741/41718153 [DBID]
BAS 03049828 [DBID]
BRN 0260849 [DBID]
ChemDiv3_002748 [DBID]
ZINC00020542 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 572.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.0±28.2 °C
Index of Refraction: 1.650
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.24
ACD/KOC (pH 5.5): 1154.56
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.24
ACD/KOC (pH 7.4): 1154.56
Polar Surface Area: 45 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 234.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.45E-008 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):  26.28
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0626
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0309
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6855
 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):  4.6E-006 Pa (3.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.9046 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+005
      Log Koc:  5.179 

 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 = 1.820 (BCF = 66.02)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+010  hours   (1.166E+009 days)
    Half-Life from Model Lake : 3.053E+011  hours   (1.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       9.63e-006       1.18         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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