ChemSpider 2D Image | 3-[(4-Ethoxyphenoxy)methyl]-N-(3-pyridinylmethyl)benzamide | C22H22N2O3

3-[(4-Ethoxyphenoxy)methyl]-N-(3-pyridinylmethyl)benzamide

  • Molecular FormulaC22H22N2O3
  • Average mass362.422 Da
  • Monoisotopic mass362.163055 Da
  • ChemSpider ID931030

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

3-[(4-Ethoxyphenoxy)methyl]-N-(3-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
3-[(4-Ethoxyphenoxy)methyl]-N-(3-pyridinylmethyl)benzamide [ACD/IUPAC Name]
3-[(4-Éthoxyphénoxy)méthyl]-N-(3-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(4-ethoxyphenoxy)methyl]-N-(3-pyridinylmethyl)- [ACD/Index Name]
{3-[(4-ethoxyphenoxy)methyl]phenyl}-N-(3-pyridylmethyl)carboxamide
3-(4-ETHOXYPHENOXYMETHYL)-N-(PYRIDIN-3-YLMETHYL)BENZAMIDE
3-(4-Ethoxy-phenoxymethyl)-N-pyridin-3-ylmethyl-benzamide
3-[(4-ethoxyphenoxy)methyl]-N-(pyridin-3-ylmethyl)benzamide
3-[(4-ETHOXYPHENOXY)METHYL]-N-[(PYRIDIN-3-YL)METHYL]BENZAMIDE
322679-99-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08303186 [DBID]
ZINC00812296 [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: 584.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 431.50
    ACD/KOC (pH 5.5): 2597.47
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 479.42
    ACD/KOC (pH 7.4): 2885.92
    Polar Surface Area: 60 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 308.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-011  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  33.81
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4348 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -14.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8944
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.6658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1546
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0519
 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):  3.81E-007 Pa (2.86E-009 mm Hg)
  Log Koa (Koawin est  ): 18.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87 
       Octanol/air (Koa) model:  3.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8863 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.132E+005
      Log Koc:  5.054 

 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 = 2.445 (BCF = 278.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.775E+012  hours   (2.406E+011 days)
    Half-Life from Model Lake :   6.3E+013  hours   (2.625E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.24e-007       5.99         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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