ChemSpider 2D Image | MFCD00048489 | C24H48O3

MFCD00048489

  • Molecular FormulaC24H48O3
  • Average mass384.636 Da
  • Monoisotopic mass384.360352 Da
  • ChemSpider ID59448

More details:

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

109-38-6 [RN]
203-668-3 [EINECS]
2-butoxyethyl octadecanoate
2-Butoxyethyl stearate [ACD/IUPAC Name]
2-Butoxyethylstearat [German] [ACD/IUPAC Name]
BUTOXYETHYL STEARATE
MFCD00048489
Octadecanoic acid, 2-butoxyethyl ester [ACD/Index Name]
Stéarate de 2-butoxyéthyle [French] [ACD/IUPAC Name]
2, 5-Dihydropyrrole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y8Z67G539F [DBID]
AI3-04494 [DBID]
CHEBI:20198 [DBID]
NSC 89295 [DBID]
NSC89295 [DBID]
UNII:Y8Z67G539F [DBID]
UNII-Y8Z67G539F [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: 463.7±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 168.9±12.8 °C
    Index of Refraction: 1.450
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 23
    #Rule of 5 Violations: 1
    ACD/LogP: 10.01
    ACD/LogD (pH 5.5): 9.63
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4111753.00
    ACD/LogD (pH 7.4): 9.63
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4111753.00
    Polar Surface Area: 36 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 31.7±3.0 dyne/cm
    Molar Volume: 434.5±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) =  9.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  3.372e-005
       log Kow used: 9.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8168e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-004  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.852E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.43  (KowWin est)
  Log Kaw used:  -1.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6081
   Biowin2 (Non-Linear Model)     :   0.8681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0774  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9516
   Biowin6 (MITI Non-Linear Model):   0.9437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  0.00038 Pa (2.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00789 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6456 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.338E+005
      Log Koc:  5.126 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.796  hours
    Half-Life from Model Lake :      260.4  hours   (10.85 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.198           6.02         1000       
   Water     3.7             360          1000       
   Soil      28.8            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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