ChemSpider 2D Image | 2,2'-[1,2-Ethanediylbis(oxy-2,1-ethanediyloxy)]dibenzoic acid | C20H22O8

2,2'-[1,2-Ethanediylbis(oxy-2,1-ethanediyloxy)]dibenzoic acid

  • Molecular FormulaC20H22O8
  • Average mass390.384 Da
  • Monoisotopic mass390.131470 Da
  • ChemSpider ID2030128

More details:

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

2,2'-[1,2-Ethandiylbis(oxy-2,1-ethandiyloxy)]dibenzoesäure [German] [ACD/IUPAC Name]
2,2'-[1,2-Ethanediylbis(oxy-2,1-ethanediyloxy)]dibenzoic acid [ACD/IUPAC Name]
Acide 2,2'-[1,2-éthanediylbis(oxy-2,1-éthanediyloxy)]dibenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,2'-[1,2-ethanediylbis(oxy-2,1-ethanediyloxy)]bis- [ACD/Index Name]
2-(2-{2-[2-(2-carboxyphenoxy)ethoxy]ethoxy}ethoxy)benzoic acid
2,2'-(((ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(oxy))dibenzoic acid
2-[2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]ethoxy]benzoic Acid
74145-30-5 [RN]
AC1MCOR9
AGN-PC-0KKGJB
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 612.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 215.9±25.0 °C
    Index of Refraction: 1.574
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): -1.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 302.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  35.56
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.04 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 :   1.79E-019  atm-m3/mole
   Group Method:   2.68E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.754E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -17.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4845
   Biowin2 (Non-Linear Model)     :   0.4869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0603
   Biowin6 (MITI Non-Linear Model):   0.8923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6013
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 19.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  7.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0115 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.6
      Log Koc:  2.285 

 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: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.316E+016  hours   (1.799E+015 days)
    Half-Life from Model Lake : 4.709E+017  hours   (1.962E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.71e-010       4.35         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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