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ChemSpider 2D Image | Ethyl lactate | C5H10O3

Ethyl lactate

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID13837423

More details:



Featured data source



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

(±)-Ethyl 2-hydroxypropanoate
(±)-Ethyl 2-hydroxypropionate
(±)-Ethyl lactate
2440
2-Hydroxypropanoate d'éthyle [French] [ACD/IUPAC Name]
2-Hydroxypropanoic acid ethyl ester
97-64-3 [RN]
Ethyl 2-hydroxypropanoate [ACD/IUPAC Name]
Ethyl ester of lactic acid
Ethyl lactate [ACD/Index Name] [Wiki]
More...

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

F3P750VW8I [DBID]
UNII:F3P750VW8I [DBID]
FEMA 2440 [DBID]
HSDB 412 [DBID]
MFCD00004518 [DBID]
NSC 8850 [DBID]
UNII-F3P750VW8I [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 154.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.6±6.0 kJ/mol
Flash Point: 48.9±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.60
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.60
Polar Surface Area: 47 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 112.4±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  154 deg C
    VP  (exp database):  3.75E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.728e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.173e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.551E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0242
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2383  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0357  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8651
   Biowin6 (MITI Non-Linear Model):   0.9495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8417
 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):  500 Pa (3.75 mm Hg)
  Log Koa (Koawin est  ): 2.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-009 
       Octanol/air (Koa) model:  8.22E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-007 
       Mackay model           :  4.8E-007 
       Octanol/air (Koa) model:  6.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0739 E-12 cm3/molecule-sec
      Half-Life =     2.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.117E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.179  days   
  Kb Half-Life at pH 7:      71.793  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.31  hours
    Half-Life from Model Lake :      247.3  hours   (10.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.14            65.8         1000       
   Water     46.7            360          1000       
   Soil      45.1            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 288 hr




                    

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