ChemSpider 2D Image | N-(6-oxo-5,6-dihydrobenzo(c)(1,5)naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide | C23H27N5O2

N-(6-oxo-5,6-dihydrobenzo(c)(1,5)naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide

  • Molecular FormulaC23H27N5O2
  • Average mass405.493 Da
  • Monoisotopic mass405.216461 Da
  • ChemSpider ID9103596

More details:






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

1-Piperidineacetamide, N-(5,6-dihydro-6-oxobenzo[c]-1,5-naphthyridin-2-yl)-4-(1-pyrrolidinyl)- [ACD/Index Name]
N-(6-oxo-5,6-dihydrobenzo(c)(1,5)naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
N-(6-Oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-[4-(1-pyrrolidinyl)-1-piperidinyl]acetamid [German] [ACD/IUPAC Name]
N-(6-Oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-[4-(1-pyrrolidinyl)-1-piperidinyl]acetamide [ACD/IUPAC Name]
N-(6-Oxo-5,6-dihydrobenzo[c][1,5]naphtyridin-2-yl)-2-[4-(1-pyrrolidinyl)-1-pipéridinyl]acétamide [French] [ACD/IUPAC Name]
CHEMBL545507
G9M

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.66
Polar Surface Area: 78 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 311.9±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-016  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  16.75
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10020 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.708E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -18.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4097
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4709  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1752
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2756
 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):  1.11E-010 Pa (8.33E-013 mm Hg)
  Log Koa (Koawin est  ): 20.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+004 
       Octanol/air (Koa) model:  3.08E+007 
   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 = 210.7179 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  7.765E+004
      Log Koc:  4.890 

 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 = 0.308 (BCF = 2.032)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+017  hours   (1.234E+016 days)
    Half-Life from Model Lake : 3.232E+018  hours   (1.346E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       6.71e-008       1.22         1000       
   Water     41.8            4.32e+003    1000       
   Soil      58.1            8.64e+003    1000       
   Sediment  0.0997          3.89e+004    0          
     Persistence Time: 1.88e+003 hr




                    

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