ChemSpider 2D Image | N-[3-(4-Benzyl-1-piperidinyl)propyl]-4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanamide | C28H37N3O3

N-[3-(4-Benzyl-1-piperidinyl)propyl]-4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanamide

  • Molecular FormulaC28H37N3O3
  • Average mass463.612 Da
  • Monoisotopic mass463.283478 Da
  • ChemSpider ID20292306

More details:

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

4H-1,4-Benzoxazine-4-butanamide, 2,3-dihydro-6-methyl-3-oxo-N-[3-[4-(phenylmethyl)-1-piperidinyl]propyl]- [ACD/Index Name]
N-[3-(4-Benzyl-1-piperidinyl)propyl]-4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanamid [German] [ACD/IUPAC Name]
N-[3-(4-Benzyl-1-piperidinyl)propyl]-4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanamide [ACD/IUPAC Name]
N-[3-(4-Benzyl-1-pipéridinyl)propyl]-4-(6-méthyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 725.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.7±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 5.58
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 15.19
ACD/KOC (pH 7.4): 68.40
Polar Surface Area: 62 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 409.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.4009
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1112
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6256  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6400
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 17.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  4.12E+004 
   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 = 164.6054 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 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    :  5.97E+005
      Log Koc:  5.776 

 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 = 2.441 (BCF = 276.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.204E+011  hours   (3.002E+010 days)
    Half-Life from Model Lake : 7.859E+012  hours   (3.274E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00289         1.56         1000       
   Water     4.41            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.34            3.89e+004    0          
     Persistence Time: 7.14e+003 hr

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