ChemSpider 2D Image | Nalpha-Benzoyl-N-(2-pyridinylmethyl)phenylalaninamide | C22H21N3O2

Nα-Benzoyl-N-(2-pyridinylmethyl)phenylalaninamide

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID2221119

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

Benzenepropanamide, α-(benzoylamino)-N-(2-pyridinylmethyl)- [ACD/Index Name]
Nα-Benzoyl-N-(2-pyridinylmethyl)phenylalaninamid [German] [ACD/IUPAC Name]
Nα-Benzoyl-N-(2-pyridinylmethyl)phenylalaninamide [ACD/IUPAC Name]
Nα-Benzoyl-N-(2-pyridinylméthyl)phénylalaninamide [French] [ACD/IUPAC Name]
Nα-Benzoyl-N-(pyridin-2-ylmethyl)phenylalaninamide
1008701-54-9 [RN]
3-phenyl-2-(phenylcarbonylamino)-N-(2-pyridylmethyl)propanamide
3-PHENYL-2-(PHENYLFORMAMIDO)-N-(PYRIDIN-2-YLMETHYL)PROPANAMIDE
3-PHENYL-2-(PHENYLFORMAMIDO)-N-[(PYRIDIN-2-YL)METHYL]PROPANAMIDE
MFCD03196996
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-023/42183986 [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: 682.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.2±3.0 kJ/mol
    Flash Point: 366.7±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 48.40
    ACD/KOC (pH 5.5): 552.64
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.44
    ACD/KOC (pH 7.4): 575.95
    Polar Surface Area: 71 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 300.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.89E-011 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):  1132
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1096.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.434E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -13.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1530
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0515  (months      )
   Biowin4 (Primary Survey Model) :   3.6625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1844
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8532
 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):  7.85E-009 Pa (5.89E-011 mm Hg)
  Log Koa (Koawin est  ): 15.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  382 
       Octanol/air (Koa) model:  2.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3515 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.473E+005
      Log Koc:  5.393 

 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 = 1.086 (BCF = 12.2)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+012  hours   (7.974E+010 days)
    Half-Life from Model Lake : 2.088E+013  hours   (8.699E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       9.69e-005       7.7          1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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