ChemSpider 2D Image | N-({[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetyl)-L-tyrosylglycinamide | C23H27N5O5

N-({[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetyl)-L-tyrosylglycinamide

  • Molecular FormulaC23H27N5O5
  • Average mass453.491 Da
  • Monoisotopic mass453.201233 Da
  • ChemSpider ID170507

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Glycinamide, N-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]-L-tyrosyl- [ACD/Index Name]
N-({[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetyl)-L-tyrosylglycinamid [German] [ACD/IUPAC Name]
N-({[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetyl)-L-tyrosylglycinamide [ACD/IUPAC Name]
N-(2-{[3-(2-Aminoéthyl)-1H-indol-5-yl]oxy}acétyl)-L-tyrosylglycinamide [French] [ACD/IUPAC Name]
133790-13-3 [RN]
2-(3-(2-aminoethyl)-1H-indol-5-yloxy)acetyl-L-tyrosyl-glycinamide
2-[3-(2-aminoethyl)-1h-indol-5-yloxy]acetyl-l-tyrosyl-glycinamide
N-[[[3-(2-Aminoethyl)-1H-indoL-5-yl]oxy]acetyl]-L-tyrosyl-glycinamide

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

IS 159 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 941.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.7±3.0 kJ/mol
Flash Point: 523.2±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 333.6±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  820.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-022  (Modified Grain method)
    Subcooled liquid VP: 2.16E-018 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):  370.1
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.788E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -27.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6730
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9074  (months      )
   Biowin4 (Primary Survey Model) :   3.8328  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0875
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5264
 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):  2.88E-016 Pa (2.16E-018 mm Hg)
  Log Koa (Koawin est  ): 27.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+010 
       Octanol/air (Koa) model:  6.11E+014 
   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 = 304.7013 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.274 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.59E+006
      Log Koc:  6.413 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+026  hours   (7.824E+024 days)
    Half-Life from Model Lake : 2.048E+027  hours   (8.535E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.01e-010       0.842        1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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