ChemSpider 2D Image | Octyl lactate | C11H22O3

Octyl lactate

  • Molecular FormulaC11H22O3
  • Average mass202.291 Da
  • Monoisotopic mass202.156891 Da
  • ChemSpider ID86194

More details:






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

2-Hydroxypropanoate d'octyle [French] [ACD/IUPAC Name]
Octyl 2-hydroxypropanoate [ACD/IUPAC Name]
Octyl lactate
Octyl-2-hydroxypropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-hydroxy-, octyl ester [ACD/Index Name]
129171-90-0 [RN]
2-Hydroxypropanoic acid octyl ester
5464-71-1 [RN]
67801-50-7 [RN]

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

AI3-03159 [DBID]
NSC15443 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.5±6.0 kJ/mol
Flash Point: 103.2±6.4 °C
Index of Refraction: 1.445
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.93
ACD/KOC (pH 5.5): 1431.59
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.93
ACD/KOC (pH 7.4): 1431.59
Polar Surface Area: 47 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 211.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000404  (Modified Grain method)
    Subcooled liquid VP: 0.000538 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):  601.4
       log Kow used: 2.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.08e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  633.87 mg/L
    Wat Sol (Exper. database match) =  10800.00
       Exper. Ref:  BEILSTEIN

 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]:  1.788E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -1.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.727
      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)    :   0.9112
   Biowin6 (MITI Non-Linear Model):   0.9561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6799
 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):  0.0717 Pa (0.000538 mm Hg)
  Log Koa (Koawin est  ): 4.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-005 
       Octanol/air (Koa) model:  1.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  1.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6316 E-12 cm3/molecule-sec
      Half-Life =     0.847 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.26
      Log Koc:  1.348 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.224E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.992  days   
  Kb Half-Life at pH 7:     189.925  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.428 (BCF = 26.79)
       log Kow used: 2.76 (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:              14.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.71  percent
    Total to Air:               10.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.05            20.3         1000       
   Water     24.6            208          1000       
   Soil      71.1            416          1000       
   Sediment  0.213           1.87e+003    0          
     Persistence Time: 248 hr




                    

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