ChemSpider 2D Image | Methyl N-(4-biphenylylmethyl)-L-cysteinylglycyl-L-valinate | C24H31N3O4S

Methyl N-(4-biphenylylmethyl)-L-cysteinylglycyl-L-valinate

  • Molecular FormulaC24H31N3O4S
  • Average mass457.586 Da
  • Monoisotopic mass457.203522 Da
  • ChemSpider ID3571842
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
L-Valine, N-([1,1'-biphenyl]-4-ylmethyl)-L-cysteinylglycyl-, methyl ester [ACD/Index Name]
Methyl N-(4-biphenylylmethyl)-L-cysteinylglycyl-L-valinate [ACD/IUPAC Name]
Methyl-N-(4-biphenylylmethyl)-L-cysteinylglycyl-L-valinat [German] [ACD/IUPAC Name]
N-(4-Biphénylylméthyl)-L-cystéinylglycyl-L-valinate de méthyle [French] [ACD/IUPAC Name]
methyl (2S)-3-methyl-2-{2-[(2R)-2-{[(4-phenylphenyl)methyl]amino}-3-sulfanylpropanamido]acetamido}butanoate
TR1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 672.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.4±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 31.75
ACD/KOC (pH 5.5): 278.12
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.62
ACD/KOC (pH 7.4): 1065.53
Polar Surface Area: 135 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 392.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-016  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  3.187
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1648.4 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 :   3.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.765E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -14.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4061
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0526
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2828
 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):  6.13E-011 Pa (4.6E-013 mm Hg)
  Log Koa (Koawin est  ): 17.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+004 
       Octanol/air (Koa) model:  1.86E+005 
   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 = 176.5997 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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    :  2.275E+005
      Log Koc:  5.357 

 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 = 1.664 (BCF = 46.12)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.305E+013  hours   (1.377E+012 days)
    Half-Life from Model Lake : 3.605E+014  hours   (1.502E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.00123         1.45         1000       
   Water     12.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.339           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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