ChemSpider 2D Image | 2-Ethylhexyl (S)-lactate | C11H22O3

2-Ethylhexyl (S)-lactate

  • Molecular FormulaC11H22O3
  • Average mass202.291 Da
  • Monoisotopic mass202.156891 Da
  • ChemSpider ID135785

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-2-Hydroxypropanoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
186817-80-1 [RN]
2-Ethylhexyl (2S)-2-hydroxypropanoate
2-Ethylhexyl (2S)-2-hydroxypropionate [ACD/IUPAC Name]
2-Ethylhexyl (S)-2-hydroxypropionate [ACD/IUPAC Name]
2-Ethylhexyl (S)-lactate
2-Ethylhexyl L-(+)-lactate [ACD/IUPAC Name]
2-Ethylhexyl-(2S)-2-hydroxypropanoat [German] [ACD/IUPAC Name]
8140915 [Beilstein]
Propanoic acid, 2-hydroxy-, 2-ethylhexyl ester, (2S)- [ACD/Index Name]
More...

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

202T4MAV6Y [DBID]
UNII:202T4MAV6Y [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: 243.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.8±6.0 kJ/mol
Flash Point: 99.2±6.9 °C
Index of Refraction: 1.444
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.33
ACD/KOC (pH 5.5): 1105.09
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.33
ACD/KOC (pH 7.4): 1105.09
Polar Surface Area: 47 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 211.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000931  (Modified Grain method)
    Subcooled liquid VP: 0.000998 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):  694.9
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1062.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.566E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -1.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0926
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3506  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7622
   Biowin6 (MITI Non-Linear Model):   0.8949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3825
 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):  0.133 Pa (0.000998 mm Hg)
  Log Koa (Koawin est  ): 4.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000814 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  8.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3187 E-12 cm3/molecule-sec
      Half-Life =     0.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.48
      Log Koc:  1.311 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.170  days   
  Kb Half-Life at pH 7:     131.699  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.371 (BCF = 23.52)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000264 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.606  hours
    Half-Life from Model Lake :      169.5  hours   (7.063 days)

 Removal In Wastewater Treatment:
    Total removal:              14.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.40  percent
    Total to Air:               10.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.99            19.3         1000       
   Water     25.1            208          1000       
   Soil      70.8            416          1000       
   Sediment  0.195           1.87e+003    0          
     Persistence Time: 244 hr

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