ChemSpider 2D Image | N-{[(4-Nitrobenzyl)oxy]carbonyl}glycyl-L-tryptophylglycine | C23H23N5O8

N-{[(4-Nitrobenzyl)oxy]carbonyl}glycyl-L-tryptophylglycine

  • Molecular FormulaC23H23N5O8
  • Average mass497.457 Da
  • Monoisotopic mass497.154663 Da
  • ChemSpider ID166479
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Glycine, N-[[(4-nitrophenyl)methoxy]carbonyl]glycyl-L-tryptophyl- [ACD/Index Name]
N-{[(4-Nitrobenzyl)oxy]carbonyl}glycyl-L-tryptophylglycin [German] [ACD/IUPAC Name]
N-{[(4-Nitrobenzyl)oxy]carbonyl}glycyl-L-tryptophylglycine [ACD/IUPAC Name]
N-{[(4-Nitrobenzyl)oxy]carbonyl}glycyl-L-tryptophylglycine [French] [ACD/IUPAC Name]
[(2S)-3-(1H-INDOL-3-YL)-2-[2-({[(4-NITROPHENYL)METHOXY]CARBONYL}AMINO)ACETAMIDO]PROPANAMIDO]ACETIC ACID
2-[(2S)-3-(1H-INDOL-3-YL)-2-[2-({[(4-NITROPHENYL)METHOXY]CARBONYL}AMINO)ACETAMIDO]PROPANAMIDO]ACETIC ACID
2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]propanoyl]amino]acetic acid
4-nitrobenzyloxycarbonylglycyltryptophylglycine
4-NITRO-Z-GLY-TRP-GLY-OH
64792-79-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 965.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.3±3.0 kJ/mol
Flash Point: 537.6±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 342.0±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  817.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-020  (Modified Grain method)
    Subcooled liquid VP: 1.07E-016 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):  43.69
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8009.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -24.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8329
   Biowin2 (Non-Linear Model)     :   0.7404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.9432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5537
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4288
 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):  1.43E-014 Pa (1.07E-016 mm Hg)
  Log Koa (Koawin est  ): 25.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+008 
       Octanol/air (Koa) model:  1.13E+013 
   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 = 238.4147 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  2.39E+004
      Log Koc:  4.378 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.083  years  
  Kb Half-Life at pH 7:      60.826  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+023  hours   (1.071E+022 days)
    Half-Life from Model Lake : 2.804E+024  hours   (1.168E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.43e-009       1.08         1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

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