ChemSpider 2D Image | 3-Phenyl-N-(2-pyridinylmethyl)propanamide | C15H16N2O

3-Phenyl-N-(2-pyridinylmethyl)propanamide

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID655947

More details:

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

3-Phenyl-N-(2-pyridinylmethyl)propanamid [German] [ACD/IUPAC Name]
3-Phenyl-N-(2-pyridinylmethyl)propanamide [ACD/IUPAC Name]
3-Phényl-N-(2-pyridinylméthyl)propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, N-(2-pyridinylmethyl)- [ACD/Index Name]
331255-35-7 [RN]
3-phenyl-N-(2-pyridylmethyl)propanamide
3-phenyl-N-(pyridin-2-ylmethyl)propanamide
3-phenyl-N-[(pyridin-2-yl)methyl]propanamide
3-Phenyl-N-pyridin-2-ylmethyl-propionamide
MFCD00616403

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

AG-690/36449039 [DBID]
BAS 00355669 [DBID]
ChemDiv3_003636 [DBID]
MLS000106720 [DBID]
SMR000111096 [DBID]
ZINC00198541 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 470.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.4±26.8 °C
    Index of Refraction: 1.577
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.08
    ACD/KOC (pH 5.5): 227.65
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.82
    ACD/KOC (pH 7.4): 239.68
    Polar Surface Area: 42 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 215.1±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.9E-006 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):  1.001e+004
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5430.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -10.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8715
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1023
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1655
 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):  0.000387 Pa (2.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00776 
       Octanol/air (Koa) model:  2.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5981 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.456E+004
      Log Koc:  4.390 

 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 = 0.857 (BCF = 7.193)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+009  hours   (1.36E+008 days)
    Half-Life from Model Lake : 3.562E+010  hours   (1.484E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3.6e-006        13.1         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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