ChemSpider 2D Image | 4-[(2-Chlorophenoxy)methyl]benzoic acid | C14H11ClO3

4-[(2-Chlorophenoxy)methyl]benzoic acid

  • Molecular FormulaC14H11ClO3
  • Average mass262.688 Da
  • Monoisotopic mass262.039673 Da
  • ChemSpider ID574932

More details:

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

4-[(2-Chlorophenoxy)methyl]benzoic acid [ACD/IUPAC Name]
4-[(2-Chlorphenoxy)methyl]benzoesäure [German] [ACD/IUPAC Name]
Acide 4-[(2-chlorophénoxy)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-chlorophenoxy)methyl]- [ACD/Index Name]
149288-38-0 [RN]
4-((2-Chlorophenoxy)methyl)benzoic acid
4-(2-chlorophenoxymethyl)benzoic acid
4-(2-Chloro-phenoxymethyl)-benzoic acid
AC1LD4FB
AGN-PC-0JUJNL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13369370 [DBID]
MLS000078627 [DBID]
SMR000036481 [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: 429.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 213.4±24.6 °C
    Index of Refraction: 1.614
    Molar Refractivity: 69.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 68.77
    ACD/KOC (pH 5.5): 296.62
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 1.99
    ACD/KOC (pH 7.4): 8.58
    Polar Surface Area: 47 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 198.6±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  4.211
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1269 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 :   3.84E-010  atm-m3/mole
   Group Method:   4.06E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.114E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -7.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7488
   Biowin2 (Non-Linear Model)     :   0.8737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5190
   Biowin6 (MITI Non-Linear Model):   0.3378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1066
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 12.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2899 E-12 cm3/molecule-sec
      Half-Life =     0.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  686
      Log Koc:  2.836 

 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: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.337E+006  hours   (9.739E+004 days)
    Half-Life from Model Lake :  2.55E+007  hours   (1.062E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00309         18           1000       
   Water     10.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.08            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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