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ChemSpider 2D Image | 2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid | C16H14O5

2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID14711041

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

2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid
2-{[4-(Carboxymethyl)phenoxy]methyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[4-(Carboxymethyl)phenoxy]methyl}benzoic acid [ACD/IUPAC Name]
55453-89-9 [RN]
Acide 2-{[4-(carboxyméthyl)phénoxy]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[(2-carboxyphenyl)methoxy]- [ACD/Index Name]
[55453-89-9] [RN]
2-((4-(Carboxymethyl)phenoxy)methyl)benzoicacid
2-[(4-carboxymethylphenoxy)methyl]benzoic acid
2-[[4-(Carboxymethyl)phenoxy]methyl]benzoic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 516.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 194.7±19.4 °C
    Index of Refraction: 1.623
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.15
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 214.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-007 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):  162.2
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.347 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 :   4.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.086E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0474
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8860  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5682
   Biowin6 (MITI Non-Linear Model):   0.4688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5739
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 15.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4098 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3779
      Log Koc:  3.577 

 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: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+011  hours   (9.712E+009 days)
    Half-Life from Model Lake : 2.543E+012  hours   (1.06E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       6.68e-007       8.17         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 766 hr

    Click to predict properties on the Chemicalize site


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