ChemSpider 2D Image | METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID | C18H27N3O4

METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID

  • Molecular FormulaC18H27N3O4
  • Average mass349.425 Da
  • Monoisotopic mass349.200165 Da
  • ChemSpider ID168978
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R)-N4-Hydroxy-2-isobutyl-N1-[(2S)-1-(methylamino)-1-oxo-3-phenyl-2-propanyl]succinamid [German] [ACD/IUPAC Name]
(2R)-N4-Hydroxy-2-isobutyl-N1-[(2S)-1-(methylamino)-1-oxo-3-phenyl-2-propanyl]succinamide [ACD/IUPAC Name]
(2R)-N4-Hydroxy-2-isobutyl-N1-[(2S)-1-(méthylamino)-1-oxo-3-phényl-2-propanyl]succinamide [French] [ACD/IUPAC Name]
Butanediamide, N4-hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-, (2R)- [ACD/Index Name]
METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID
(2R)-N'-hydroxy-N-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide
(2R)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide
(2R)-N'-hydroxy-N-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)succinamide
(n-(2-hydroxamatemethylene-4-methyl-pentoyl)phenylalanyl)methyl amine
108383-58-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.534
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.76
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 44.97
Polar Surface Area: 108 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 303.8±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-018  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  1320
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7372e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -17.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1842
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1407
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3647
 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):  7.08E-013 Pa (5.31E-015 mm Hg)
  Log Koa (Koawin est  ): 18.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E+006 
       Octanol/air (Koa) model:  1.06E+006 
   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 =  49.7956 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.578 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    :  1.154E+005
      Log Koc:  5.062 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.145E+016  hours   (1.31E+015 days)
    Half-Life from Model Lake : 3.431E+017  hours   (1.43E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000155        5.16         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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