Found 39 results

Search term: MF = 'C_{21}H_{39}N_{3}O_{5}'
ChemSpider 2D Image | Methyl N~6~-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysyl-3-cyclohexyl-D-alaninate | C21H39N3O5

Methyl N6-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysyl-3-cyclohexyl-D-alaninate

  • Molecular FormulaC21H39N3O5
  • Average mass413.552 Da
  • Monoisotopic mass413.288971 Da
  • ChemSpider ID8986998

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

D-Alanine, N6-[(1,1-dimethylethoxy)carbonyl]-L-lysyl-3-cyclohexyl-, methyl ester [ACD/Index Name]
Methyl N6-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysyl-3-cyclohexyl-D-alaninate [ACD/IUPAC Name]
Methyl-N6-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysyl-3-cyclohexyl-D-alaninat [German] [ACD/IUPAC Name]
N6-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-lysyl-3-cyclohexyl-D-alaninate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.491
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 9.64
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 44.21
ACD/KOC (pH 7.4): 410.66
Polar Surface Area: 120 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 384.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-008 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):  1.357
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3696.1 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 :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9844
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1369  (months      )
   Biowin4 (Primary Survey Model) :   3.7689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2680
   Biowin6 (MITI Non-Linear Model):   0.0780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7975
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 15.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  390 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6071 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.225E+004
      Log Koc:  4.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.854E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.845  years  
  Kb Half-Life at pH 7:     118.450  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.248 (BCF = 176.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+010  hours   (4.77E+008 days)
    Half-Life from Model Lake : 1.249E+011  hours   (5.204E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       4.04e-005       3.31         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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