ChemSpider 2D Image | 2-Butoxyethyl laurate | C18H36O3

2-Butoxyethyl laurate

  • Molecular FormulaC18H36O3
  • Average mass300.477 Da
  • Monoisotopic mass300.266449 Da
  • ChemSpider ID60317

More details:

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

109-37-5 [RN]
203-667-8 [EINECS]
2-BUTOXYETHYL DODECANOATE
2-Butoxyethyl laurate [ACD/IUPAC Name]
2-Butoxyethyllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, 2-butoxyethyl ester [ACD/Index Name]
Ethylene glycol monobutyl ether laurate
Laurate de 2-butoxyéthyle [French] [ACD/IUPAC Name]
BUTOXYETHYL DODECANOATE
butoxyethyl laurate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 51643 [DBID]
NSC51643 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 379.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 136.0±11.9 °C
Index of Refraction: 1.443
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53282.54
ACD/KOC (pH 5.5): 84114.52
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53282.54
ACD/KOC (pH 7.4): 84114.52
Polar Surface Area: 36 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 335.5±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000136 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):  0.03547
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-004  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -2.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6482
   Biowin2 (Non-Linear Model)     :   0.9560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2634  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1716  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9055
   Biowin6 (MITI Non-Linear Model):   0.9353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3459
 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):  0.0181 Pa (0.000136 mm Hg)
  Log Koa (Koawin est  ): 8.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.000168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00594 
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1673 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3398
      Log Koc:  3.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.792 (BCF = 619.3)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      49.42  hours   (2.059 days)
    Half-Life from Model Lake :      684.5  hours   (28.52 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.55            7.51         1000       
   Water     7.69            208          1000       
   Soil      33.8            416          1000       
   Sediment  57.9            1.87e+003    0          
     Persistence Time: 594 hr

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