ChemSpider 2D Image | 2,2'-[(2-Chloro-1,4-phenylene)bis(oxy)]diacetic acid | C10H9ClO6

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

  • Molecular FormulaC10H9ClO6
  • Average mass260.628 Da
  • Monoisotopic mass260.008759 Da
  • ChemSpider ID310349

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

2,2'-[(2-Chlor-1,4-phenylen)bis(oxy)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(2-Chloro-1,4-phenylene)bis(oxy)]diacetic acid [ACD/IUPAC Name]
2,2'-[(2-chlorobenzene-1,4-diyl)bis(oxy)]diacetic acid
Acetic acid, 2,2'-[(2-chloro-1,4-phenylene)bis(oxy)]bis- [ACD/Index Name]
Acide 2,2'-[(2-chloro-1,4-phénylène)bis(oxy)]diacétique [French] [ACD/IUPAC Name]
(4-Carboxymethoxy-2-chloro-phenoxy)-acetic acid
2,2'-((2-Chloro-1,4-phenylene)bis(oxy))diacetic acid
2,2'[(2-chloro-1,4-phenylene)bis(oxy)]diacetic acid
2-[4-(CARBOXYMETHOXY)-2-CHLOROPHENOXY]ACETIC ACID
2-[4-(CARBOXYMETHOXY)-2-CHLORO-PHENOXY]ACETIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC409415 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 475.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 241.6±25.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): -3.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 171.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-008  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1.24e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1706.7 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 :   3.87E-014  atm-m3/mole
   Group Method:   9.09E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -11.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8502
   Biowin2 (Non-Linear Model)     :   0.9559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2317  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8192
   Biowin6 (MITI Non-Linear Model):   0.7143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9291
 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):  0.000417 Pa (3.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00719 
       Octanol/air (Koa) model:  0.815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6713 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.98
      Log Koc:  1.832 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.442E+010  hours   (1.018E+009 days)
    Half-Life from Model Lake : 2.664E+011  hours   (1.11E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.18e-006       11.3         1000       
   Water     36.5            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

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