ChemSpider 2D Image | Methyl N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(1-naphthyl)benzoyl]-L-leucinate | C27H33N3O3S

Methyl N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(1-naphthyl)benzoyl]-L-leucinate

  • Molecular FormulaC27H33N3O3S
  • Average mass479.634 Da
  • Monoisotopic mass479.224274 Da
  • ChemSpider ID7987361

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester
L-Leucine, N-[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)benzoyl]-, methyl ester [ACD/Index Name]
Methyl N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(1-naphthyl)benzoyl]-L-leucinate [ACD/IUPAC Name]
methyl N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(naphthalen-1-yl)benzoyl]-L-leucinate
Methyl-N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(1-naphthyl)benzoyl]-L-leucinat [German] [ACD/IUPAC Name]
N-[4-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-2-(1-naphtyl)benzoyl]-L-leucinate de méthyle [French] [ACD/IUPAC Name]
(S)-2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-naphthalen-1-yl-benzoylamino]-4-methyl-pentanoic acid methyl ester
(S)-methyl 2-(4-((R)-2-amino-3-mercaptopropylamino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate
180977-44-0 [RN]
180977-44-0 (free base)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 673.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.2±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 142.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 15.73
ACD/KOC (pH 5.5): 66.35
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 670.94
ACD/KOC (pH 7.4): 2830.83
Polar Surface Area: 132 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 403.0±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-016  (Modified Grain method)
    Subcooled liquid VP: 6.72E-013 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):  0.135
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87391 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 :   2.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.053E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -17.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8236
   Biowin2 (Non-Linear Model)     :   0.8977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1147  (months      )
   Biowin4 (Primary Survey Model) :   3.5250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2892
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2731
 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):  8.96E-011 Pa (6.72E-013 mm Hg)
  Log Koa (Koawin est  ): 22.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+004 
       Octanol/air (Koa) model:  7.24E+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 = 218.4046 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  4.46E+005
      Log Koc:  5.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.776 (BCF = 596.4)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.785E+016  hours   (1.994E+015 days)
    Half-Life from Model Lake : 5.219E+017  hours   (2.175E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       3.44e-007       1.18         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.73            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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