ChemSpider 2D Image | N-[2-(Hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide | C12H22N4O5

N-[2-(Hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

  • Molecular FormulaC12H22N4O5
  • Average mass302.327 Da
  • Monoisotopic mass302.159027 Da
  • ChemSpider ID115494

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

Glycinamide, N-[2-[(hydroxyamino)carbonyl]-4-methyl-1-oxopentyl]-L-alanyl- [ACD/Index Name]
N-[2-(Hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamid [German] [ACD/IUPAC Name]
N-[2-(Hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide [ACD/IUPAC Name]
N-[2-(Hydroxycarbamoyl)-4-méthylpentanoyl]-L-alanylglycinamide [French] [ACD/IUPAC Name]
2-(N-Hydroxycarboxamido)-4-methylpentanoyl-alanyl-glycinamide
71431-46-4 [RN]
Glycinamide, N-(2-((hydroxyamino)carbonyl)-4-methyl-1-oxopentyl)-L-alanyl-
HC-MP-Ala-glynh2
N-[(1S)-1-(CARBAMOYLMETHYLCARBAMOYL)ETHYL]-N'-HYDROXY-2-(2-METHYLPROPYL)PROPANEDIAMIDE
Zincov

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: 1.515
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.97
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.39
ACD/LogD (pH 7.4): -1.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.33
Polar Surface Area: 151 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 243.9±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) =  -1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-018  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  1.742e+004
       log Kow used: -1.73 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.636E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.73  (KowWin est)
  Log Kaw used:  -22.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2341
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3684  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5518
 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):  2.23E-013 Pa (1.67E-015 mm Hg)
  Log Koa (Koawin est  ): 20.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+007 
       Octanol/air (Koa) model:  1.14E+008 
   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 =  36.4113 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.525 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    :  7973
      Log Koc:  3.902 

 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: -1.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+021  hours   (4.311E+019 days)
    Half-Life from Model Lake : 1.129E+022  hours   (4.703E+020 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       1.54e-008       7.05         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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