ChemSpider 2D Image | 256M2LC97E | C18H32O6

256M2LC97E

  • Molecular FormulaC18H32O6
  • Average mass344.443 Da
  • Monoisotopic mass344.219879 Da
  • ChemSpider ID8126669

More details:

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

2-(1-Carboxyethoxy)-1-methyl-2-oxoethyl dodecanoate
2-{[2-(Dodecanoyloxy)propanoyl]oxy}propanoic acid [ACD/IUPAC Name]
2-{[2-(Dodecanoyloxy)propanoyl]oxy}propansäure [German] [ACD/IUPAC Name]
256M2LC97E
48075-52-1 [RN]
Acide 2-{[2-(dodecanoyloxy)propanoyl]oxy}propanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl ester [ACD/Index Name]
LAUROYL LACTYLATE
UNII:256M2LC97E

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

Density: 1.0±0.1 g/cm3
Boiling Point: 460.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.0±6.0 kJ/mol
Flash Point: 152.9±16.7 °C
Index of Refraction: 1.464
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 9.55
ACD/KOC (pH 5.5): 26.42
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 90 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 328.0±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-007  (Modified Grain method)
    Subcooled liquid VP: 6.78E-006 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):  1.056
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3404 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.914E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1130
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3813  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4633  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9501
   Biowin6 (MITI Non-Linear Model):   0.9406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7383
 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):  0.000904 Pa (6.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1214 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.8
      Log Koc:  2.305 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.113E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.064  days   
  Kb Half-Life at pH 7:       1.973  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+005  hours   (9716 days)
    Half-Life from Model Lake : 2.544E+006  hours   (1.06E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.13            15           1000       
   Water     16.3            208          1000       
   Soil      74              416          1000       
   Sediment  9.56            1.87e+003    0          
     Persistence Time: 488 hr

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