ChemSpider 2D Image | ALA-LEU-ALA-LEU | C18H34N4O5

ALA-LEU-ALA-LEU

  • Molecular FormulaC18H34N4O5
  • Average mass386.486 Da
  • Monoisotopic mass386.252930 Da
  • ChemSpider ID118810

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

84676-48-2 [RN]
ALA-LEU-ALA-LEU
L-Alanyl-L-leucyl-L-alanyl-L-leucin [German] [ACD/IUPAC Name]
L-Alanyl-L-leucyl-L-alanyl-L-leucine [ACD/IUPAC Name]
L-Alanyl-L-leucyl-L-alanyl-L-leucine [French] [ACD/IUPAC Name]
L-Leucine, L-alanyl-L-leucyl-L-alanyl- [ACD/Index Name]
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-AMINOPROPANAMIDO]-4-METHYLPENTANAMIDO]PROPANAMIDO]-4-METHYLPENTANOIC ACID
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
ALAL
A-L-A-L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 8681 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 695.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.7 mmHg at 25°C
    Enthalpy of Vaporization: 111.0±6.0 kJ/mol
    Flash Point: 374.5±31.5 °C
    Index of Refraction: 1.500
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -1.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 151 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 344.0±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-017  (Modified Grain method)
    Subcooled liquid VP: 2.56E-013 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):  902.5
       log Kow used: 0.72 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.361E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -18.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4205
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5715  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3353  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0461
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9240
 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):  3.41E-011 Pa (2.56E-013 mm Hg)
  Log Koa (Koawin est  ): 19.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+004 
       Octanol/air (Koa) model:  3.53E+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 =  84.5879 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 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    :  2073
      Log Koc:  3.317 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+017  hours   (5.377E+015 days)
    Half-Life from Model Lake : 1.408E+018  hours   (5.865E+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       1.19e-006       3.03         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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