ChemSpider 2D Image | N-[3-Phenyl-3-(2-pyridinyl)propyl]acetamide | C16H18N2O

N-[3-Phenyl-3-(2-pyridinyl)propyl]acetamide

  • Molecular FormulaC16H18N2O
  • Average mass254.327 Da
  • Monoisotopic mass254.141907 Da
  • ChemSpider ID457019

More details:

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

Acetamide, N-[3-phenyl-3-(2-pyridinyl)propyl]- [ACD/Index Name]
N-[3-Phenyl-3-(2-pyridinyl)propyl]acetamid [German] [ACD/IUPAC Name]
N-[3-Phenyl-3-(2-pyridinyl)propyl]acetamide [ACD/IUPAC Name]
N-[3-Phényl-3-(2-pyridinyl)propyl]acétamide [French] [ACD/IUPAC Name]
Pheniramine M (bis-nor), acetylated

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.4±27.3 °C
Index of Refraction: 1.559
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 23.70
ACD/KOC (pH 5.5): 314.85
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.53
ACD/KOC (pH 7.4): 392.30
Polar Surface Area: 42 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 234.8±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  3685
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2797.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.311E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8648
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2121
   Biowin6 (MITI Non-Linear Model):   0.1026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1596
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 13.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  4.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6152 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.618 

 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 = 1.178 (BCF = 15.08)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+009  hours   (1.054E+008 days)
    Half-Life from Model Lake :  2.76E+010  hours   (1.15E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       4.55e-006       13.1         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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