ChemSpider 2D Image | O-Ethyl-L-homoserine | C6H13NO3

O-Ethyl-L-homoserine

  • Molecular FormulaC6H13NO3
  • Average mass147.172 Da
  • Monoisotopic mass147.089539 Da
  • ChemSpider ID154115

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Homoserine, O-ethyl- [ACD/Index Name]
O-Ethyl-L-homoserin [German] [ACD/IUPAC Name]
O-Ethyl-L-homoserine [ACD/IUPAC Name]
O-Éthyl-L-homosérine [French] [ACD/IUPAC Name]
(2S)-2-amino-4-ethoxybutanoic acid
(S)-2-Amino-4-ethoxybutanoic acid
17268-93-8 [RN]
17804-70-5 [RN]
2-Amino-4-ethoxybutanoic acid
MFCD19205525
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.3±6.0 kJ/mol
Flash Point: 129.4±24.6 °C
Index of Refraction: 1.465
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 132.6±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) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-007  (Modified Grain method)
    Subcooled liquid VP: 9.89E-005 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):  1.553e+005
       log Kow used: -2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3837e+005 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 :   3.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -8.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.3192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2543  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5882
   Biowin6 (MITI Non-Linear Model):   0.5567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7754
 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):  0.0132 Pa (9.89E-005 mm Hg)
  Log Koa (Koawin est  ): 6.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  3.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00815 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  2.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3658 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (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: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+007  hours   (9.609E+005 days)
    Half-Life from Model Lake : 2.516E+008  hours   (1.048E+007 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       0.0011          4.64         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


Advertisement