ChemSpider 2D Image | TRIETHYLENE GLYCOL HEXYL ETHER | C12H26O4

TRIETHYLENE GLYCOL HEXYL ETHER

  • Molecular FormulaC12H26O4
  • Average mass234.332 Da
  • Monoisotopic mass234.183105 Da
  • ChemSpider ID85160

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

2-[2-[2-(hexyloxy)ethoxy]ethoxy]ethanol
2-{2-[2-(Hexyloxy)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(Hexyloxy)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(Hexyloxy)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
247-372-2 [EINECS]
25961-89-1 [RN]
Ethanol, 2-[2-[2-(hexyloxy)ethoxy]ethoxy]- [ACD/Index Name]
TRIETHYLENE GLYCOL HEXYL ETHER
Triethylene glycol monohexyl ether
2-(2-(2-(Hexyloxy)ethoxy)ethoxy)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

80BR5M3ZTW [DBID]
UNII:80BR5M3ZTW [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 321.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±6.0 kJ/mol
    Flash Point: 148.1±22.3 °C
    Index of Refraction: 1.442
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.26
    ACD/KOC (pH 5.5): 341.10
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.26
    ACD/KOC (pH 7.4): 341.10
    Polar Surface Area: 48 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 243.2±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  1.306e+004
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-011  atm-m3/mole
   Group Method:   1.90E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.022E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -8.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1389
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8789  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7245
   Biowin6 (MITI Non-Linear Model):   0.7662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0857
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.00144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3707 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.070 (BCF = 1.175)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.717E+009  hours   (1.965E+008 days)
    Half-Life from Model Lake : 5.146E+010  hours   (2.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.35e-006       4.72         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 610 hr

    Click to predict properties on the Chemicalize site


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