ChemSpider 2D Image | N-Hydroxy-3-[2-oxo-1-(3-phenylpropyl)-1,2,5,6-tetrahydro-3-pyridinyl]propanamide | C17H22N2O3

N-Hydroxy-3-[2-oxo-1-(3-phenylpropyl)-1,2,5,6-tetrahydro-3-pyridinyl]propanamide

  • Molecular FormulaC17H22N2O3
  • Average mass302.368 Da
  • Monoisotopic mass302.163055 Da
  • ChemSpider ID17624698

More details:

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

3-Pyridinepropanamide, 1,2,5,6-tetrahydro-N-hydroxy-2-oxo-1-(3-phenylpropyl)- [ACD/Index Name]
N-Hydroxy-3-[2-oxo-1-(3-phenylpropyl)-1,2,5,6-tetrahydro-3-pyridinyl]propanamid [German] [ACD/IUPAC Name]
N-Hydroxy-3-[2-oxo-1-(3-phenylpropyl)-1,2,5,6-tetrahydro-3-pyridinyl]propanamide [ACD/IUPAC Name]
N-Hydroxy-3-[2-oxo-1-(3-phénylpropyl)-1,2,5,6-tétrahydro-3-pyridinyl]propanamide [French] [ACD/IUPAC Name]
N-hydroxy-3-[2-oxo-1-(3-phenylpropyl)-1,2,5,6-tetrahydropyridin-3-yl]propanamide
798543-50-7 [RN]
CID 16720331
kbh-a42
N-hydroxy-3-[2-oxo-1-(3-phenyl-propyl)-1,2,5,6-tetrahydro-pyridin-3-yl]-propionamide
N-hydroxy-3-[6-oxo-1-(3-phenylpropyl)-2,3-dihydropyridin-5-yl]propanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.565
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.66
ACD/KOC (pH 5.5): 135.15
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.56
ACD/KOC (pH 7.4): 133.26
Polar Surface Area: 70 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 257.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-014  (Modified Grain method)
    Subcooled liquid VP: 8.91E-012 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):  359.4
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2480.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.734E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -12.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9965
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1679
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3221
 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):  1.19E-009 Pa (8.91E-012 mm Hg)
  Log Koa (Koawin est  ): 14.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  129 
   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 =  73.3953 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.776E+004
      Log Koc:  4.443 

 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 = 0.670 (BCF = 4.68)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.636E+011  hours   (1.515E+010 days)
    Half-Life from Model Lake : 3.967E+012  hours   (1.653E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00428         1.8          1000       
   Water     27.6            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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