ChemSpider 2D Image | N-{[(2-Methyl-2-propanyl)oxy]carbonyl}alanylalanyl-N-(4-methyl-2-oxo-1,2-dihydro-7-quinolinyl)alaninamide | C24H33N5O6

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}alanylalanyl-N-(4-methyl-2-oxo-1,2-dihydro-7-quinolinyl)alaninamide

  • Molecular FormulaC24H33N5O6
  • Average mass487.549 Da
  • Monoisotopic mass487.243073 Da
  • ChemSpider ID342973

More details:






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

Alaninamide, N-[(1,1-dimethylethoxy)carbonyl]alanylalanyl-N-(1,2-dihydro-4-methyl-2-oxo-7-quinolinyl)- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}alanylalanyl-N-(4-methyl-2-oxo-1,2-dihydro-7-chinolinyl)alaninamid [German] [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}alanylalanyl-N-(4-méthyl-2-oxo-1,2-dihydro-7-quinoléinyl)alaninamide [French] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}alanylalanyl-N-(4-methyl-2-oxo-1,2-dihydro-7-quinolinyl)alaninamide [ACD/IUPAC Name]
tert-Butyl 2-((2-((2-((2-hydroxy-4-methyl-7-quinolinyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethylcarbamate

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

AIDS148291 [DBID]
AIDS-148291 [DBID]
NCI60_028627 [DBID]
NSC680302 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 826.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 453.4±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.65
ACD/KOC (pH 5.5): 104.43
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.64
ACD/KOC (pH 7.4): 104.40
Polar Surface Area: 155 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 396.6±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  806.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-020  (Modified Grain method)
    Subcooled liquid VP: 2.23E-016 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):  35.19
       log Kow used: 0.09 (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:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.930E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -23.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2516
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   4.0062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3321
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1183
 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):  2.97E-014 Pa (2.23E-016 mm Hg)
  Log Koa (Koawin est  ): 23.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+008 
       Octanol/air (Koa) model:  8.26E+010 
   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 = 168.8929 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   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    :  5.354E+005
      Log Koc:  5.729 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+022  hours   (6.025E+020 days)
    Half-Life from Model Lake : 1.578E+023  hours   (6.573E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.01e-008       1.14         1000       
   Water     53              4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr




                    

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