ChemSpider 2D Image | {2-[2-(Benzyloxy)ethoxy]ethoxy}acetic acid | C13H18O5

{2-[2-(Benzyloxy)ethoxy]ethoxy}acetic acid

  • Molecular FormulaC13H18O5
  • Average mass254.279 Da
  • Monoisotopic mass254.115417 Da
  • ChemSpider ID8306767

More details:

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

{2-[2-(Benzyloxy)ethoxy]ethoxy}acetic acid [ACD/IUPAC Name]
{2-[2-(Benzyloxy)ethoxy]ethoxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[2-[2-(phenylmethoxy)ethoxy]ethoxy]- [ACD/Index Name]
Acide {2-[2-(benzyloxy)éthoxy]éthoxy}acétique [French] [ACD/IUPAC Name]
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)acetic acid
2-(2-(2-(benzyloxy)ethoxy)ethoxy)acetic acid(WXPC0027)
2-{2-[2-(benzyloxy)ethoxy]ethoxy}acetic acid
91842-53-4 [RN]
bno-peg2-ch2cooh
MFCD29052969
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 152.5±18.1 °C
    Index of Refraction: 1.514
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): -1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 65 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 218.5±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  2.162e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6509e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-013  atm-m3/mole
   Group Method:   5.11E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.318E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2148
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3737
   Biowin6 (MITI Non-Linear Model):   0.2012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1147
 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):  0.00452 Pa (3.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0234 
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3667 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0369 (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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+009  hours   (4.396E+007 days)
    Half-Life from Model Lake : 1.151E+010  hours   (4.795E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.11e-005       5.92         1000       
   Water     37.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr

    Click to predict properties on the Chemicalize site


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