ChemSpider 2D Image | 2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide | C28H37N3O3

2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

  • Molecular FormulaC28H37N3O3
  • Average mass463.612 Da
  • Monoisotopic mass463.283478 Da
  • ChemSpider ID11173800

More details:

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

1-Piperidineacetamide, 4-[(hexahydro-1H-azepin-1-yl)carbonyl]-N-(2-methoxy-5-methylphenyl)-α-phenyl- [ACD/Index Name]
2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide [ACD/IUPAC Name]
2-[4-(1-Azépanylcarbonyl)-1-pipéridinyl]-N-(2-méthoxy-5-méthylphényl)-2-phénylacétamide [French] [ACD/IUPAC Name]
2-[4-(AZEPANE-1-CARBONYL)PIPERIDIN-1-YL]-N-(2-METHOXY-5-METHYLPHENYL)-2-PHENYLACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.6±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 134.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 297.60
ACD/KOC (pH 5.5): 1523.31
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 829.91
ACD/KOC (pH 7.4): 4248.07
Polar Surface Area: 62 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 396.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-014  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  0.06867
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.061E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -13.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0565
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7004  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0041
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3207
 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):  8.47E-010 Pa (6.35E-012 mm Hg)
  Log Koa (Koawin est  ): 18.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+003 
       Octanol/air (Koa) model:  1.09E+006 
   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 = 175.7645 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 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    :  5.842E+005
      Log Koc:  5.767 

 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 = 3.132 (BCF = 1356)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+012  hours   (9.967E+010 days)
    Half-Life from Model Lake :  2.61E+013  hours   (1.087E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000207        1.46         1000       
   Water     2.96            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  13.8            3.89e+004    0          
     Persistence Time: 9.31e+003 hr

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