ChemSpider 2D Image | Methyl N-[(2S)-2,6-diaminohexyl]-2-[(2-nitrophenyl)sulfanyl]-L-tryptophanate | C24H31N5O4S

Methyl N-[(2S)-2,6-diaminohexyl]-2-[(2-nitrophenyl)sulfanyl]-L-tryptophanate

  • Molecular FormulaC24H31N5O4S
  • Average mass485.599 Da
  • Monoisotopic mass485.209686 Da
  • ChemSpider ID162623
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Tryptophan, N-[(2S)-2,6-diaminohexyl]-2-[(2-nitrophenyl)thio]-, methyl ester [ACD/Index Name]
Methyl N-[(2S)-2,6-diaminohexyl]-2-[(2-nitrophenyl)sulfanyl]-L-tryptophanate [ACD/IUPAC Name]
Methyl-N-[(2S)-2,6-diaminohexyl]-2-[(2-nitrophenyl)sulfanyl]-L-tryptophanat [German] [ACD/IUPAC Name]
N-[(2S)-2,6-Diaminohexyl]-2-[(2-nitrophényl)sulfanyl]-L-tryptophanate de méthyle [French] [ACD/IUPAC Name]
141365-20-0 [RN]
LTNAM
L-Tryptophan, N-(2,6-diaminohexyl)-2-((2-nitrophenyl)thio)-, methyl ester, (S)-
Lysyl-ψ(CH2NH)-2-nitrophenylsulfenyltryptophyl methyl ester
Lysyl-ψ(methyleneamino)-((2-nitrophenyl)thio)tryptophyl methyl ester
Lys-ψ(CH2NH)-trp(nps)-ome
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 3.63
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 369.5±5.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-015  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  8.106
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -21.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9017
   Biowin2 (Non-Linear Model)     :   0.8307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0951  (months      )
   Biowin4 (Primary Survey Model) :   3.3290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3203
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1592
 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):  3.77E-010 Pa (2.83E-012 mm Hg)
  Log Koa (Koawin est  ): 24.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+003 
       Octanol/air (Koa) model:  5.52E+011 
   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 = 367.7198 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.943 Min
   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    :  8.45E+006
      Log Koc:  6.927 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.695 (BCF = 49.55)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.216E+019  hours   (3.84E+018 days)
    Half-Life from Model Lake : 1.005E+021  hours   (4.189E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       4.52e-011       0.698        1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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