ChemSpider 2D Image | [2-(3-Amino-6-{[(2S)-2-amino-4-methylpentanoyl]amino}-5-hydroxyhexanoyl)-1-methylhydrazino]acetic acid | C15H31N5O5

[2-(3-Amino-6-{[(2S)-2-amino-4-methylpentanoyl]amino}-5-hydroxyhexanoyl)-1-methylhydrazino]acetic acid

  • Molecular FormulaC15H31N5O5
  • Average mass361.437 Da
  • Monoisotopic mass361.232513 Da
  • ChemSpider ID8649165

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

[2-(3-Amino-6-{[(2S)-2-amino-4-methylpentanoyl]amino}-5-hydroxyhexanoyl)-1-methylhydrazino]acetic acid [ACD/IUPAC Name]
[2-(3-Amino-6-{[(2S)-2-amino-4-methylpentanoyl]amino}-5-hydroxyhexanoyl)-1-methylhydrazino]essigsäure [German] [ACD/IUPAC Name]
Acide [2-(3-amino-6-{[(2S)-2-amino-4-méthylpentanoyl]amino}-5-hydroxyhexanoyl)-1-méthylhydrazino]acétique [French] [ACD/IUPAC Name]

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: 1.537
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -5.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 296.3±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) =  -3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-019  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  5.505e+005
       log Kow used: -3.90 (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
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.540E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.90  (KowWin est)
  Log Kaw used:  -25.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3247
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9197  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1702
 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):  2.85E-013 Pa (2.14E-015 mm Hg)
  Log Koa (Koawin est  ): 21.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+007 
       Octanol/air (Koa) model:  5.73E+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 = 189.0892 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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    :  16.88
      Log Koc:  1.227 

 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: -3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.433E+023  hours   (3.514E+022 days)
    Half-Life from Model Lake : 9.199E+024  hours   (3.833E+023 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       3.56e-011       1.36         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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