ChemSpider 2D Image | 4-Ethoxy-N-[4-(4-pyridinylmethyl)phenyl]benzamide | C21H20N2O2

4-Ethoxy-N-[4-(4-pyridinylmethyl)phenyl]benzamide

  • Molecular FormulaC21H20N2O2
  • Average mass332.396 Da
  • Monoisotopic mass332.152466 Da
  • ChemSpider ID679002

More details:

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

4-Ethoxy-N-[4-(4-pyridinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-[4-(4-pyridinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
4-Éthoxy-N-[4-(4-pyridinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-ethoxy-N-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
[313483-77-1] [RN]
313483-77-1 [RN]
4-Ethoxy-N-(4-(pyridin-4-ylmethyl)phenyl)benzamide
4-Ethoxy-N-(4-pyridin-4-ylmethyl-phenyl)-benzamide
4-ETHOXY-N-[4-(PYRIDIN-4-YLMETHYL)PHENYL]BENZAMIDE
4-ETHOXY-N-{4-[(PYRIDIN-4-YL)METHYL]PHENYL}BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00705379 [DBID]
ZINC00266728 [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: 452.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.2±27.3 °C
Index of Refraction: 1.625
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 133.35
ACD/KOC (pH 5.5): 854.02
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 377.01
ACD/KOC (pH 7.4): 2414.50
Polar Surface Area: 51 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 281.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  31.09
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.8973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0632  (months      )
   Biowin4 (Primary Survey Model) :   3.5634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1043
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2332
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 16.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7569 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.253E+004
      Log Koc:  4.512 

 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 = 2.641 (BCF = 437.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.531E+010  hours   (3.971E+009 days)
    Half-Life from Model Lake :  1.04E+012  hours   (4.332E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       5.7e-006        6            1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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