ChemSpider 2D Image | 4-[({3-[(2,4-Dichlorobenzyl)oxy]benzyl}amino)methyl]benzoic acid | C22H19Cl2NO3

4-[({3-[(2,4-Dichlorobenzyl)oxy]benzyl}amino)methyl]benzoic acid

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID3907919

More details:

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

4-[({3-[(2,4-Dichlorbenzyl)oxy]benzyl}amino)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[({3-[(2,4-Dichlorobenzyl)oxy]benzyl}amino)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[({3-[(2,4-dichlorobenzyl)oxy]benzyl}amino)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]amino]methyl]- [ACD/Index Name]
4-(((3-((2,4-dichlorobenzyl)oxy)benzyl)amino)methyl)benzoic acid
4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
4-{[({3-[(2,4-dichlorophenyl)methoxy]phenyl}methyl)amino]methyl}benzoic acid
4-{[3-(2,4-Dichloro-benzyloxy)-benzylamino]-methyl}-benzoic acid
892572-63-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 97.63
    ACD/KOC (pH 5.5): 181.05
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 89.09
    ACD/KOC (pH 7.4): 165.20
    Polar Surface Area: 59 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 312.9±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.01225
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015786 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.634E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -12.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6471
   Biowin2 (Non-Linear Model)     :   0.2399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9202  (months      )
   Biowin4 (Primary Survey Model) :   3.0446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4193
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 18.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  1.66E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9936 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.456E+005
      Log Koc:  5.163 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.088E+011  hours   (8.702E+009 days)
    Half-Life from Model Lake : 2.278E+012  hours   (9.493E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       8.9e-006        1.8          1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

    Click to predict properties on the Chemicalize site


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