ChemSpider 2D Image | N-(1H-Indol-3-ylacetyl)tryptophan | C21H19N3O3

N-(1H-Indol-3-ylacetyl)tryptophan

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID3795945

More details:






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

N-(1H-Indol-3-ylacetyl)tryptophan [ACD/IUPAC Name]
N-(1H-Indol-3-ylacetyl)tryptophan [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)acétyl]tryptophane [French] [ACD/IUPAC Name]
Tryptophan, N-[2-(1H-indol-3-yl)acetyl]- [ACD/Index Name]
3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoic acid
376646-58-1 [RN]
57105-53-0 [RN]
I-1700
IAA-DL-Trp
IAA-L-Trp
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 767.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.2±3.0 kJ/mol
Flash Point: 417.8±32.9 °C
Index of Refraction: 1.737
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 258.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 9.35E-012 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):  1.28
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.056E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -19.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9677
   Biowin2 (Non-Linear Model)     :   0.9141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1351
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9087
 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):  1.25E-009 Pa (9.35E-012 mm Hg)
  Log Koa (Koawin est  ): 22.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+003 
       Octanol/air (Koa) model:  6E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2069 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.125E+004
      Log Koc:  4.910 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+018  hours   (5.443E+016 days)
    Half-Life from Model Lake : 1.425E+019  hours   (5.938E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.22e-009       1.19         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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