ChemSpider 2D Image | N-(Isobutoxycarbonyl)-D-Seryl-N-((1s)-4-{[amino(Imino)methyl]amino}-1-Formylbutyl)-L-Alaninamide | C17H32N6O6

N-(Isobutoxycarbonyl)-D-Seryl-N-((1s)-4-{[amino(Imino)methyl]amino}-1-Formylbutyl)-L-Alaninamide

  • Molecular FormulaC17H32N6O6
  • Average mass416.473 Da
  • Monoisotopic mass416.238342 Da
  • ChemSpider ID8107351

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Alaninamide, N-[(2-methylpropoxy)carbonyl]-D-seryl-N-[(1S)-4-[(diaminomethylene)amino]-1-formylbutyl]- [ACD/Index Name]
N-(Isobutoxycarbonyl)-D-Seryl-N-((1s)-4-{[amino(Imino)methyl]amino}-1-Formylbutyl)-L-Alaninamide
N-(Isobutoxycarbonyl)-D-seryl-N-{(2S)-5-[(diaminomethylen)amino]-1-oxo-2-pentanyl}-L-alaninamid [German] [ACD/IUPAC Name]
N-(Isobutoxycarbonyl)-D-seryl-N-{(2S)-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-L-alaninamide [ACD/IUPAC Name]
N-(Isobutoxycarbonyl)-D-séryl-N-{(2S)-5-[(diaminométhylène)amino]-1-oxo-2-pentanyl}-L-alaninamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 308.8±7.0 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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-018  (Modified Grain method)
    Subcooled liquid VP: 1.82E-015 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):  8037
       log Kow used: -2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -26.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4925
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3060  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3010
   Biowin6 (MITI Non-Linear Model):   0.1477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8165
 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):  2.43E-013 Pa (1.82E-015 mm Hg)
  Log Koa (Koawin est  ): 24.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+007 
       Octanol/air (Koa) model:  1.58E+012 
   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 = 131.8822 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 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    :  73.52
      Log Koc:  1.866 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+025  hours   (1.81E+024 days)
    Half-Life from Model Lake :  4.74E+026  hours   (1.975E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.94e-013       1.95         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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