ChemSpider 2D Image | N-(Ethoxycarbonyl)-L-leucine | C9H17NO4

N-(Ethoxycarbonyl)-L-leucine

  • Molecular FormulaC9H17NO4
  • Average mass203.236 Da
  • Monoisotopic mass203.115753 Da
  • ChemSpider ID8807335

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Leucine, N-(ethoxycarbonyl)- [ACD/Index Name]
N-(Ethoxycarbonyl)-L-leucin [German] [ACD/IUPAC Name]
N-(Ethoxycarbonyl)-L-leucine [ACD/IUPAC Name]
N-(Éthoxycarbonyl)-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid
19887-30-0 [RN]
2-(ethoxycarbonylamino)-4-methyl-pentanoic acid
ethoxycarbonyl-L-leucine
ETOC-LEU-OH
MFCD08275801
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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: 341.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 160.3±23.2 °C
Index of Refraction: 1.460
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 184.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000293  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  5280
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -8.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8030
   Biowin2 (Non-Linear Model)     :   0.8551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0679  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1337  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2439
   Biowin6 (MITI Non-Linear Model):   0.2553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5044
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 10.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.00374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.23 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4267 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.54
      Log Koc:  1.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.569E+007  hours   (6.537E+005 days)
    Half-Life from Model Lake : 1.712E+008  hours   (7.132E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00111         10.1         1000       
   Water     28.9            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 654 hr

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