ChemSpider 2D Image | 2-{2-[2-(Decyloxy)ethoxy]ethoxy}ethyl acetate | C18H36O5

2-{2-[2-(Decyloxy)ethoxy]ethoxy}ethyl acetate

  • Molecular FormulaC18H36O5
  • Average mass332.475 Da
  • Monoisotopic mass332.256287 Da
  • ChemSpider ID459142

More details:

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

2-(2-(2-decyloxy-ethoxy)-ethoxy)-ethanol, acetate
2-{2-[2-(Decyloxy)ethoxy]ethoxy}ethyl acetate [ACD/IUPAC Name]
2-{2-[2-(Decyloxy)ethoxy]ethoxy}ethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-{2-[2-(décyloxy)éthoxy]éthoxy}éthyle [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[2-(decyloxy)ethoxy]ethoxy]-, acetate [ACD/Index Name]
Triethylene glycol, decyl ether, acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 170.5±23.2 °C
Index of Refraction: 1.444
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2406.60
ACD/KOC (pH 5.5): 9162.30
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2406.60
ACD/KOC (pH 7.4): 9162.30
Polar Surface Area: 54 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 348.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-006  (Modified Grain method)
    Subcooled liquid VP: 3.62E-005 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):  3.214
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-009  atm-m3/mole
   Group Method:   2.45E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.139E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1702
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8770  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8132
   Biowin6 (MITI Non-Linear Model):   0.8225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1492
 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):  0.00483 Pa (3.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  0.00665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.022 
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7423 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.67
      Log Koc:  1.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.357 (BCF = 227.4)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.357E+007  hours   (1.816E+006 days)
    Half-Life from Model Lake : 4.754E+008  hours   (1.981E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00043         4.44         1000       
   Water     15.7            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.87            3.24e+003    0          
     Persistence Time: 795 hr

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