ChemSpider 2D Image | (5S)-5-Amino-3-oxohexanoic acid | C6H11NO3

(5S)-5-Amino-3-oxohexanoic acid

  • Molecular FormulaC6H11NO3
  • Average mass145.156 Da
  • Monoisotopic mass145.073898 Da
  • ChemSpider ID389084
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5S)-5-Amino-3-oxohexanoic acid [ACD/IUPAC Name]
(5S)-5-Amino-3-oxohexansäure [German] [ACD/IUPAC Name]
Acide (5S)-5-amino-3-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 5-amino-3-oxo-, (5S)- [ACD/Index Name]
(S)-5-amino-3-oxohexanoate
(3)-3-keto-5-aminohexanoate
(5S)-5-amino-3-oxohexanoate
(5S)-5-amino-3-oxo-hexanoate
(5s)-5-Amino-3-Oxo-Hexanoic Acid
(5S)-5-amino-3-oxohexanoic acid zwitterion
More...

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

C03656 [DBID]
CHEBI:27713 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 302.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 59.7±6.0 kJ/mol
Flash Point: 136.9±23.7 °C
Index of Refraction: 1.478
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 123.4±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) =  -4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.52E-005 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):  1e+006
       log Kow used: -4.74 (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 :   6.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.386E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.74  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2450  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6611
   Biowin6 (MITI Non-Linear Model):   0.6894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6148
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00736 Pa (5.52E-005 mm Hg)
  Log Koa (Koawin est  ): 6.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000408 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0145 
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4381 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -4.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+010  hours   (4.4E+008 days)
    Half-Life from Model Lake : 1.152E+011  hours   (4.8E+009 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       1.61e-006       2.75         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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