ChemSpider 2D Image | 2,2'-[1,4-Butanediylbis(oxy-4,1-phenylene)]diacetic acid | C20H22O6

2,2'-[1,4-Butanediylbis(oxy-4,1-phenylene)]diacetic acid

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID1453992

More details:

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

2,2'-[1,4-Butandiylbis(oxy-4,1-phenylen)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[1,4-Butanediylbis(oxy-4,1-phenylene)]diacetic acid [ACD/IUPAC Name]
2,2'-[Butane-1,4-diylbis(oxy-4,1-phenylene)]diacetic acid
Acide 2,2'-[1,4-butanediylbis(oxy-4,1-phénylène)]diacétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4,4'-[1,4-butanediylbis(oxy)]bis- [ACD/Index Name]
(4-{4-[4-(CARBOXYMETHYL)PHENOXY]BUTOXY}PHENYL)ACETIC ACID
{4-[4-(4-Carboxymethyl-phenoxy)-butoxy]-phenyl}-acetic acid
2-(4-{4-[4-(CARBOXYMETHYL)PHENOXY]BUTOXY}PHENYL)ACETIC ACID
2,2'-((butane-1,4-diylbis(oxy))bis(4,1-phenylene))diacetic acid
2,2'-[butane-1,4-diylbis(oxybenzene-4,1-diyl)]diacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0017511.P001 [DBID]
CBMicro_017309 [DBID]
CDS1_003805 [DBID]
DivK1c_004845 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 601.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 214.0±23.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.64
    ACD/LogD (pH 7.4): -1.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 286.2±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  32.51
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30971 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 :   2.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.990E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -14.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0955
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8704  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5507
   Biowin6 (MITI Non-Linear Model):   0.3831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6626
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  3.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8541 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.761E+004
      Log Koc:  4.246 

 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: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.108E+012  hours   (2.128E+011 days)
    Half-Life from Model Lake : 5.572E+013  hours   (2.322E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       1.02e-006       3.73         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 776 hr

    Click to predict properties on the Chemicalize site


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