ChemSpider 2D Image | 2-[(3,4-Dichlorobenzyl)oxy]benzoic acid | C14H10Cl2O3

2-[(3,4-Dichlorobenzyl)oxy]benzoic acid

  • Molecular FormulaC14H10Cl2O3
  • Average mass297.133 Da
  • Monoisotopic mass296.000702 Da
  • ChemSpider ID20489702

More details:

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

149894-43-9 [RN]
2-[(3,4-Dichlorbenzyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
2-[(3,4-Dichlorobenzyl)oxy]benzoic acid [ACD/IUPAC Name]
2-[(3,4-dichlorophenyl)methoxy]benzoic acid
Acide 2-[(3,4-dichlorobenzyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3,4-dichlorophenyl)methoxy]- [ACD/Index Name]
[149894-43-9] [RN]
2-((3,4-Dichlorobenzyl)oxy)benzoic acid
2-[(3,4-dichlorobenzyl)oxy]benzoicacid

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

MFCD09703766 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 451.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 227.1±25.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 28.13
    ACD/KOC (pH 5.5): 96.34
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 2.80
    ACD/KOC (pH 7.4): 9.58
    Polar Surface Area: 47 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 210.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  1.476
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1743 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 :   2.84E-010  atm-m3/mole
   Group Method:   3.46E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -7.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5500
   Biowin2 (Non-Linear Model)     :   0.3610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1591  (months      )
   Biowin4 (Primary Survey Model) :   3.1732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4145
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2002
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1749 E-12 cm3/molecule-sec
      Half-Life =     0.705 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1134
      Log Koc:  3.055 

 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: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.917E+006  hours   (1.215E+005 days)
    Half-Life from Model Lake : 3.182E+007  hours   (1.326E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00189         16.9         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.47            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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