ChemSpider 2D Image | N~2~-[(Benzyloxy)carbonyl]-N-[1-(octylamino)-1,2-dioxo-3-pentanyl]leucinamide | C27H43N3O5

N2-[(Benzyloxy)carbonyl]-N-[1-(octylamino)-1,2-dioxo-3-pentanyl]leucinamide

  • Molecular FormulaC27H43N3O5
  • Average mass489.647 Da
  • Monoisotopic mass489.320282 Da
  • ChemSpider ID10339196

More details:

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

Carbamic acid, N-[1-[[[1-ethyl-3-(octylamino)-2,3-dioxopropyl]amino]carbonyl]-3-methylbutyl]-, phenylmethyl ester [ACD/Index Name]
N2-[(Benzyloxy)carbonyl]-N-[1-(octylamino)-1,2-dioxo-3-pentanyl]leucinamid [German] [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[1-(octylamino)-1,2-dioxo-3-pentanyl]leucinamide [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[1-(octylamino)-1,2-dioxo-3-pentanyl]leucinamide [French] [ACD/IUPAC Name]
N2-[(benzyloxy)carbonyl]-N-[1-(octylamino)-1,2-dioxopentan-3-yl]leucinamide
[3-Methyl-1-(1-octylaminooxalyl-propylcarbamoyl)-butyl]-carbamic acid benzyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL325223/

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.507
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6280.77
ACD/KOC (pH 5.5): 18205.73
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6278.15
ACD/KOC (pH 7.4): 18198.16
Polar Surface Area: 114 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 458.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-016  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  0.9627
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.438E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -14.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2508
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2823  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2551
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4656
 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):  1.23E-010 Pa (9.22E-013 mm Hg)
  Log Koa (Koawin est  ): 17.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+004 
       Octanol/air (Koa) model:  2.12E+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 =  67.8907 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.891 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    :  8.618E+004
      Log Koc:  4.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
  Kb Half-Life at pH 8:     145.912  years  
  Kb Half-Life at pH 7:    1459.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.949 (BCF = 88.86)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+013  hours   (6.93E+011 days)
    Half-Life from Model Lake : 1.814E+014  hours   (7.56E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0012          3.78         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.739           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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