ChemSpider 2D Image | N-[(1R)-2-(4-Benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]-3-carbamimidoylbenzamide | C28H28N4O3

N-[(1R)-2-(4-Benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]-3-carbamimidoylbenzamide

  • Molecular FormulaC28H28N4O3
  • Average mass468.547 Da
  • Monoisotopic mass468.216156 Da
  • ChemSpider ID4450131

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(z)-amino(imino)methyl]-n-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide
Benzamide, 3-[(Z)-aminoiminomethyl]-N-[(1R)-2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]- [ACD/Index Name]
N-[(1R)-2-(4-Benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]-3-carbamimidoylbenzamid [German] [ACD/IUPAC Name]
N-[(1R)-2-(4-Benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]-3-carbamimidoylbenzamide [ACD/IUPAC Name]
N-[(1R)-2-(4-Benzoyl-1-pipéridinyl)-2-oxo-1-phényléthyl]-3-carbamimidoylbenzamide [French] [ACD/IUPAC Name]
CHEMBL283765
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL283765/
N-[(1R)-2-(4-benzoylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-carbamimidoylbenzamide
N-[(R)-2-(4-Benzoyl-piperidin-1-yl)-2-oxo-1-phenyl-ethyl]-3-carbamimidoyl-benzamide
N-[2-(4-Benzoyl-piperidin-1-yl)-2-oxo-1-phenyl-ethyl]-3-carbamimidoyl-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 9.59
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 9.84
Polar Surface Area: 116 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 369.7±7.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-017  (Modified Grain method)
    Subcooled liquid VP: 1.01E-013 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):  2.294
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -18.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2078
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.5701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1142
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9987
 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):  1.35E-011 Pa (1.01E-013 mm Hg)
  Log Koa (Koawin est  ): 21.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+005 
       Octanol/air (Koa) model:  2.04E+009 
   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 =  76.5836 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 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    :  7.457E+005
      Log Koc:  5.873 

 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 = 0.890 (BCF = 7.762)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.982E+017  hours   (1.242E+016 days)
    Half-Life from Model Lake : 3.253E+018  hours   (1.355E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.51e-007       3.35         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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