ChemSpider 2D Image | beta-Hydroxyleucine | C6H13NO3

β-Hydroxyleucine

  • Molecular FormulaC6H13NO3
  • Average mass147.172 Da
  • Monoisotopic mass147.089539 Da
  • ChemSpider ID5362730

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2-Amino-3-hydroxy-4-methylpentanoic acid [ACD/IUPAC Name]
(2S,3S)-2-Amino-3-hydroxy-4-methylpentansäure [German] [ACD/IUPAC Name]
(3S)-3-Hydroxy-L-leucine
10148-70-6 [RN]
Acide (2S,3S)-2-amino-3-hydroxy-4-méthylpentanoïque [French] [ACD/IUPAC Name]
β-Hydroxyleucine
(2S,3S)-2-Amino-3-hydroxy-4-methyl-pentanoic acid
(2S,3S)-2-Amino-3-hydroxy-4-methyl-valeric acid
(2S,3S)-2-azaniumyl-3-hydroxy-4-methylpentanoate
(2S,3S)-3-Hydroxyleucine
More...

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

ZINC01715386 [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: 319.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±6.0 kJ/mol
    Flash Point: 146.7±25.1 °C
    Index of Refraction: 1.496
    Molar Refractivity: 36.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -2.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 124.5±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) =  -4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-008 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: -4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4174e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.29  (KowWin est)
  Log Kaw used:  -18.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9084
   Biowin2 (Non-Linear Model)     :   0.9350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3963  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1490  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4531
   Biowin6 (MITI Non-Linear Model):   0.5941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0612
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 14.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  26.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2971 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.04E+016  hours   (2.517E+015 days)
    Half-Life from Model Lake : 6.589E+017  hours   (2.745E+016 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       1.4e-011        8.47         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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