N-Phenyl-N-(4-piperidinyl)propanamide C14H20N2O structure

C14H20N2O structure
Molecular Formula C14H20N2O
Average mass 232.321 Da
Density 1.1±0.1 g/cm3
Boiling Point 359.8±35.0 °C at 760 mmHg
Flash Point 171.4±25.9 °C
Molar Refractivity 69.6±0.3 cm3
Polarizability 27.6±0.5 10-24cm3
Surface Tension 43.2±3.0 dyne/cm
Molar Volume 216.1±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-09483]
    • Safety:

      20/21/22 Novochemy
      [NC-09483]
      20/21/36/37/39 Novochemy
      [NC-09483]
      26-37 Alfa Aesar H27522
      36/37/38 Alfa Aesar H27522
      GHS07; GHS09 Novochemy
      [NC-09483]
      H315-H319-H335 Alfa Aesar H27522
      H332; H403 Novochemy
      [NC-09483]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27522
      P301+P310; P337+P313 Novochemy
      [NC-09483]
      Warning Alfa Aesar H27522
      Warning Novochemy
      [NC-09483]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27522
      Xn Novochemy
      [NC-09483]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 359.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.4±25.9 °C
Index of Refraction: 1.558
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 32 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 216.1±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) = 1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 370.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 133.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.45E-006 (Modified Grain method)
 Subcooled liquid VP: 4.28E-005 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): 1044
 log Kow used: 1.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34779 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.91E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.010E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.70 (KowWin est)
 Log Kaw used: -8.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.496
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1290
 Biowin2 (Non-Linear Model) : 0.9951
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6780 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7661 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3631
 Biowin6 (MITI Non-Linear Model): 0.1527
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3077
 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): 0.00571 Pa (4.28E-005 mm Hg)
 Log Koa (Koawin est ): 10.496
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000526 
 Octanol/air (Koa) model: 0.00769 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0186 
 Mackay model : 0.0404 
 Octanol/air (Koa) model: 0.381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 112.8752 E-12 cm3/molecule-sec
 Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.137 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1229
 Log Koc: 3.090 

 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 = 0.609 (BCF = 4.065)
 log Kow used: 1.70 (estimated)

 Volatilization from Water:
 Henry LC: 3.91E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.282E+007 hours (9.51E+005 days)
 Half-Life from Model Lake : 2.49E+008 hours (1.037E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 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 0.000427 2.27 1000 
 Water 28.9 900 1000 
 Soil 71 1.8e+003 1000 
 Sediment 0.0835 8.1e+003 0 
 Persistence Time: 1.27e+003 hr




 

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