ChemSpider 2D Image | 4-{[4-(Benzyloxy)-3-ethoxybenzyl]amino}benzoic acid | C23H23NO4

4-{[4-(Benzyloxy)-3-ethoxybenzyl]amino}benzoic acid

  • Molecular FormulaC23H23NO4
  • Average mass377.433 Da
  • Monoisotopic mass377.162720 Da
  • ChemSpider ID878024

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

4-{[4-(Benzyloxy)-3-ethoxybenzyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[4-(Benzyloxy)-3-ethoxybenzyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[4-(benzyloxy)-3-éthoxybenzyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[3-ethoxy-4-(phenylmethoxy)phenyl]methyl]amino]- [ACD/Index Name]
4-((4-(benzyloxy)-3-ethoxybenzyl)amino)benzoic acid
4-({[4-(BENZYLOXY)-3-ETHOXYPHENYL]METHYL}AMINO)BENZOIC ACID
4-(4-Benzyloxy-3-ethoxy-benzylamino)-benzoic acid
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
4-{[4-(benzyloxy)-3-ethoxybenzyl]amino}benzoicacid
700851-95-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41988524 [DBID]
NCGC00101299-01 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 298.1±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 360.79
    ACD/KOC (pH 5.5): 1371.68
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 7.03
    ACD/KOC (pH 7.4): 26.71
    Polar Surface Area: 68 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 307.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.3657
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063103 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 :   2.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.604E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -12.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2238  (months      )
   Biowin4 (Primary Survey Model) :   3.3617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2360
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1846
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9381 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8788
      Log Koc:  3.944 

 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: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.461E+011  hours   (1.859E+010 days)
    Half-Life from Model Lake : 4.866E+012  hours   (2.028E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       2.9e-006        2.92         1000       
   Water     6.99            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

    Click to predict properties on the Chemicalize site


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