ChemSpider 2D Image | N-Benzyltryptophanamide | C18H19N3O

N-Benzyltryptophanamide

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID2395710

More details:

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

187085-81-0 [RN]
1H-Indole-3-propanamide, α-amino-N-(phenylmethyl)- [ACD/Index Name]
2-amino-N-benzyl-3-(1H-indol-3-yl)propanamide
2-Amino-N-benzyl-3-(1H-indol-3-yl)-propionamide
N-Benzyltryptophanamid [German] [ACD/IUPAC Name]
N-Benzyltryptophanamide [ACD/IUPAC Name]
N-Benzyltryptophaneamide [French] [ACD/IUPAC Name]
125009-81-6 [RN]
1H-Indole-3-propanamide,a-amino-N-(phenylmethyl)-
2-amino-3-indol-3-yl-N-benzylpropanamide
More...

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

MFCD02609279 [DBID]
BAS 02801034 [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: 600.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 316.9±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.93
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 7.25
    ACD/KOC (pH 7.4): 116.06
    Polar Surface Area: 71 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 238.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-011  (Modified Grain method)
    Subcooled liquid VP: 8.6E-009 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):  204.4
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  956.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -14.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1546
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5856
 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):  1.15E-006 Pa (8.6E-009 mm Hg)
  Log Koa (Koawin est  ): 16.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62 
       Octanol/air (Koa) model:  1.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.4608 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+005
      Log Koc:  5.273 

 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 = 0.938 (BCF = 8.678)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+013  hours   (5.828E+011 days)
    Half-Life from Model Lake : 1.526E+014  hours   (6.357E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       9.99e-008       1            1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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