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Search term: CC(C)C[C@H](N)[C@H](O)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2S,3S)-3-Amino-2-hydroxy-5-methylhexanoic acid | C7H15NO3

(2S,3S)-3-Amino-2-hydroxy-5-methylhexanoic acid

  • Molecular FormulaC7H15NO3
  • Average mass161.199 Da
  • Monoisotopic mass161.105194 Da
  • ChemSpider ID2043007

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-3-Amino-2-hydroxy-5-methylhexanoic acid [ACD/IUPAC Name]
(2S,3S)-3-Amino-2-hydroxy-5-methylhexansäure [German] [ACD/IUPAC Name]
73397-20-3 [RN]
Acide (2S,3S)-3-amino-2-hydroxy-5-méthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3-amino-2-hydroxy-5-methyl-, (2S,3S)- [ACD/Index Name]
(2S,3S)-3-Amino-2-hydroxy-5-methyl-hexanoic acid
(2S,3S)-3-AMINO-2-HYDROXY-5-METHYLHEXANOIC ACID,
(2s,3s)-3-amino-2-hydroxy-5-methylhexanoicacid
(2S,3S)-3-AMINO-2-HYDROXY-5-METHYL-HEXANOICACID
(2S.3S)-3-Amino-2-hydroxy-5-methylhexanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 336.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±6.0 kJ/mol
    Flash Point: 157.2±23.7 °C
    Index of Refraction: 1.493
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): -2.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 141.0±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) =  -3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-009  (Modified Grain method)
    Subcooled liquid VP: 6.85E-007 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):  5.637e+005
       log Kow used: -3.50 (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 :   3.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.50  (KowWin est)
  Log Kaw used:  -8.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0561
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3919  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5064
   Biowin6 (MITI Non-Linear Model):   0.4738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7022
 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):  9.13E-005 Pa (6.85E-007 mm Hg)
  Log Koa (Koawin est  ): 5.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  5.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  4.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3533 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (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: -3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+007  hours   (8.556E+005 days)
    Half-Life from Model Lake :  2.24E+008  hours   (9.334E+006 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       0.00381         4.32         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr

    Click to predict properties on the Chemicalize site


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