ChemSpider 2D Image | Triethyleneglycolmonobenzyl ether | C13H20O4

Triethyleneglycolmonobenzyl ether

  • Molecular FormulaC13H20O4
  • Average mass240.296 Da
  • Monoisotopic mass240.136154 Da
  • ChemSpider ID2018964

More details:

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

2-{2-[2-(Benzyloxy)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(Benzyloxy)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(Benzyloxy)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
55489-58-2 [RN]
Ethanol, 2-[2-[2-(phenylmethoxy)ethoxy]ethoxy]- [ACD/Index Name]
Triethyleneglycolmonobenzyl ether
[55489-58-2] [RN]
10-Phenyl-3,6,9-trioxadecan-1-ol
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethanol
2-(2-(2-(benzyloxy)ethoxy)ethoxy)ethanol(wxc06654)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02577016 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      131-134 ° / 0.07 mm (471.9804-477.2902 °C / 760 mmHg) Oakwood
      131-134 °C / 0.07 mm (471.9804-477.2902 °C / 760 mmHg) Oakwood
      131-134 °C / 0.07 mm (471.9804-477.2902 °C / 760 mmHg) Oakwood 019468

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 170.3±23.7 °C
Index of Refraction: 1.506
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 109.53
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 109.53
Polar Surface Area: 48 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 221.4±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  5.271e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8704e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-013  atm-m3/mole
   Group Method:   4.55E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.418E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -10.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1221
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4447
   Biowin6 (MITI Non-Linear Model):   0.3372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0867
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000829 Pa (6.22E-006 mm Hg)
  Log Koa (Koawin est  ): 10.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7423 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.995E+012  hours   (8.311E+010 days)
    Half-Life from Model Lake : 2.176E+013  hours   (9.067E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.21e-008       5.16         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

Click to predict properties on the Chemicalize site


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