ChemSpider 2D Image | Methyl L-alloisoleucinate | C7H15NO2

Methyl L-alloisoleucinate

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID5418931
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Alloisoleucinate de méthyle [French] [ACD/IUPAC Name]
L-Alloisoleucine, methyl ester [ACD/Index Name]
Methyl L-alloisoleucinate [ACD/IUPAC Name]
Methyl-L-alloisoleucinat [German] [ACD/IUPAC Name]
(2S,3R)-Methyl 2-amino-3-methylpentanoate
42271-58-9 [RN]
81084-74-4 [RN]
methyl (2S,3R)-2-amino-3-methylpentanoate
MFCD15147094

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

MFCD00038911 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 169.2±13.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 42.7±17.4 °C
Index of Refraction: 1.436
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.37
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 152.0±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.992  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.97e+005
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4813e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.621E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6065
   Biowin6 (MITI Non-Linear Model):   0.6865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6408
 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):  120 Pa (0.902 mm Hg)
  Log Koa (Koawin est  ): 5.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-008 
       Octanol/air (Koa) model:  2.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-007 
       Mackay model           :  2E-006 
       Octanol/air (Koa) model:  2.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5154 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.87
      Log Koc:  1.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      631.1  hours   (26.3 days)
    Half-Life from Model Lake :       6986  hours   (291.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            7.9          1000       
   Water     45.5            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 351 hr




                    

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