ChemSpider 2D Image | 2-Phenyl-N-[4-(4-pyridinylmethyl)phenyl]acetamide | C20H18N2O

2-Phenyl-N-[4-(4-pyridinylmethyl)phenyl]acetamide

  • Molecular FormulaC20H18N2O
  • Average mass302.370 Da
  • Monoisotopic mass302.141907 Da
  • ChemSpider ID645709

More details:

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

2-Phenyl-N-[4-(4-pyridinylmethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-Phenyl-N-[4-(4-pyridinylmethyl)phenyl]acetamide [ACD/IUPAC Name]
2-Phényl-N-[4-(4-pyridinylméthyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-phenyl-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
Benzeneacetamide, N-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
2-Phenyl-N-(4-pyridin-4-ylmethyl-phenyl)-acetamide
2-PHENYL-N-{4-[(PYRIDIN-4-YL)METHYL]PHENYL}ACETAMIDE
423149-40-0 [RN]

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

BIM-0007654.P001 [DBID]
CBMicro_007506 [DBID]
ChemDiv2_000700 [DBID]
ZINC00173075 [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: 545.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.7±28.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 64.48
    ACD/KOC (pH 5.5): 496.04
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 197.21
    ACD/KOC (pH 7.4): 1517.09
    Polar Surface Area: 42 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 255.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-010  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  116.6
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -11.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8966
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1349  (months      )
   Biowin4 (Primary Survey Model) :   3.4660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0989
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3567
 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):  6.08E-006 Pa (4.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5262 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.096E+005
      Log Koc:  5.040 

 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 = 2.283 (BCF = 191.9)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+010  hours   (7.301E+008 days)
    Half-Life from Model Lake : 1.912E+011  hours   (7.965E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       7.59e-006       11.4         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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