ChemSpider 2D Image | N-{2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamide | C24H32N4O5

N-{2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamide

  • Molecular FormulaC24H32N4O5
  • Average mass456.535 Da
  • Monoisotopic mass456.237274 Da
  • ChemSpider ID2299659

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

143457-40-3 [RN]
L-Alaninamide, N-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-(2-naphthalenyl)-L-alanyl- [ACD/Index Name]
N-[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-(naphthalen-2-yl)ethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
N-{2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamid [German] [ACD/IUPAC Name]
N-{2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamide [ACD/IUPAC Name]
N-{2-[2-(Hydroxyamino)-2-oxoéthyl]-4-méthylpentanoyl}-3-(2-naphtyl)-L-alanyl-L-alaninamide [French] [ACD/IUPAC Name]
L-Alaninamide, N-(2-(2-(hydroxyamino)-2-oxoethyl)-4-methyl-1-oxopentyl)-3-(2-naphthalenyl)-L-alanyl-
N-[(1S)-1-{[(1S)-1-CARBAMOYLETHYL]CARBAMOYL}-2-(NAPHTHALEN-2-YL)ETHYL]-N`-HYDROXY-2-(2-METHYLPROPYL)BUTANEDIAMIDE
N-[(1S)-1-{[(1S)-1-CARBAMOYLETHYL]CARBAMOYL}-2-(NAPHTHALEN-2-YL)ETHYL]-N`-HYDROXY-2-(2-METHYLPROPYL)SUCCINAMIDE
N-[(1S)-1-{[(1S)-1-CARBAMOYLETHYL]CARBAMOYL}-2-(NAPHTHALEN-2-YL)ETHYL]-N'-HYDROXY-2-(2-METHYLPROPYL)SUCCINAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.587
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 4.47
    ACD/KOC (pH 5.5): 101.71
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.40
    ACD/KOC (pH 7.4): 99.94
    Polar Surface Area: 151 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 372.1±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  832.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-025  (Modified Grain method)
    Subcooled liquid VP: 4.24E-021 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):  159.1
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -24.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2153
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9528  (months      )
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3670
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5075
 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):  5.65E-019 Pa (4.24E-021 mm Hg)
  Log Koa (Koawin est  ): 25.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+012 
       Octanol/air (Koa) model:  5.4E+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 = 106.5616 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 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    :  1.114E+007
      Log Koc:  7.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.139 (BCF = 1.376)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.131E+022  hours   (3.805E+021 days)
    Half-Life from Model Lake : 9.962E+023  hours   (4.151E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.48e-005       2.41         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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