ChemSpider 2D Image | Methyl N-(6-{[(2R)-2-amino-3-sulfanylpropyl]amino}-1-naphthoyl)-L-methioninate | C20H27N3O3S2

Methyl N-(6-{[(2R)-2-amino-3-sulfanylpropyl]amino}-1-naphthoyl)-L-methioninate

  • Molecular FormulaC20H27N3O3S2
  • Average mass421.577 Da
  • Monoisotopic mass421.149384 Da
  • ChemSpider ID8607761

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Methionine, N-[[6-[[(2R)-2-amino-3-mercaptopropyl]amino]-1-naphthalenyl]carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-(6-{[(2R)-2-amino-3-sulfanylpropyl]amino}-1-naphthoyl)-L-methioninate [ACD/IUPAC Name]
Methyl-N-(6-{[(2R)-2-amino-3-sulfanylpropyl]amino}-1-naphthoyl)-L-methioninat [German] [ACD/IUPAC Name]
N-(6-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-1-naphtoyl)-L-méthioninate de méthyle [French] [ACD/IUPAC Name]
(S)-2-{[6-((R)-2-Amino-3-mercapto-propylamino)-naphthalene-1-carbonyl]-amino}-4-methylsulfanyl-butyric acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL297520/
RPR-114334

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

Density: 1.3±0.1 g/cm3
Boiling Point: 703.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.3±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.13
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 30.84
ACD/KOC (pH 7.4): 289.69
Polar Surface Area: 158 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 334.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 4.62E-011 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):  50.77
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -19.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8513
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2430  (months      )
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0496
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6199
 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):  6.16E-009 Pa (4.62E-011 mm Hg)
  Log Koa (Koawin est  ): 20.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  487 
       Octanol/air (Koa) model:  2.41E+008 
   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 = 202.4850 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   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    :  8.257E+004
      Log Koc:  4.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.784 (BCF = 6.085)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.67E+017  hours   (2.363E+016 days)
    Half-Life from Model Lake : 6.186E+018  hours   (2.577E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       5.54e-010       1.27         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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