ChemSpider 2D Image | (+/-)-propyl lactate | C6H12O3

(±)-propyl lactate

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID83790

More details:






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

(±)-propyl lactate
210-464-8 [EINECS]
2-Hydroxypropanoate de propyle [French] [ACD/IUPAC Name]
2-Hydroxypropanoic acid propyl ester
616-09-1 [RN]
Lactic acid n-propyl ester
Lactic acid propyl ester
n-Propyl lactate
Propanoic acid, 2-hydroxy-, propyl ester [ACD/Index Name]
Propyl 2-hydroxypropanoate [ACD/IUPAC Name]
More...

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

78Q872BRBZ [DBID]
MFCD00059661 [DBID]
UNII:78Q872BRBZ [DBID]
49676XVM5F [DBID]
71C4733FP5 [DBID]
AI3-33997 [DBID]
TL8003903 [DBID]
  • Miscellaneous
    • Stability:

      Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      897 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 616091; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1414 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 616091; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1424 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 616091; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 174.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 62.7±6.4 °C
Index of Refraction: 1.427
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.34
ACD/KOC (pH 5.5): 63.99
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.34
ACD/KOC (pH 7.4): 63.99
Polar Surface Area: 47 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 128.9±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.159  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.592e+005
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0054e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8728
   Biowin6 (MITI Non-Linear Model):   0.9507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8677
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 2.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  1.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  1.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5664 E-12 cm3/molecule-sec
      Half-Life =     1.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043
      Log Koc:  0.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.482E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.460  days   
  Kb Half-Life at pH 7:      84.602  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.69  hours
    Half-Life from Model Lake :      223.9  hours   (9.33 days)

 Removal In Wastewater Treatment:
    Total removal:               5.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.51            46.1         1000       
   Water     46.9            360          1000       
   Soil      45.5            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 271 hr




                    

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