ChemSpider 2D Image | H-α-Me-Leu-OH | C7H15NO2

H-α-Me-Leu-OH

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID393605

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-Amino-2,4-dimethylpentanoic acid
105743-53-1 [RN]
2-Methyl-L-leucin [German] [ACD/IUPAC Name]
2-Methyl-L-leucine [ACD/IUPAC Name]
2-Méthyl-L-leucine [French] [ACD/IUPAC Name]
H-α-Me-Leu-OH
L-Leucine, 2-methyl- [ACD/Index Name]
(2S)-2-amino-2,4-dimethylpentanoic acid
(2S)-2-AMMONIO-2,4-DIMETHYLPENTANOATE
(R)-&α
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00403039 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 236.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±6.0 kJ/mol
    Flash Point: 96.5±22.6 °C
    Index of Refraction: 1.465
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): -1.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 142.8±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-009  (Modified Grain method)
    Subcooled liquid VP: 3.56E-006 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):  6338
       log Kow used: -1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12679 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 :   4.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -6.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.7264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0552  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5622
   Biowin6 (MITI Non-Linear Model):   0.4927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4873
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 5.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  9.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  7.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8211 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.65
      Log Koc:  1.066 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+005  hours   (6335 days)
    Half-Life from Model Lake : 1.659E+006  hours   (6.912E+004 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       0.143           9.94         1000       
   Water     39.9            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 538 hr

    Click to predict properties on the Chemicalize site


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