ChemSpider 2D Image | 7-Benzyl-3-(4-morpholinyl)-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile | C25H31N5O

7-Benzyl-3-(4-morpholinyl)-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC25H31N5O
  • Average mass417.547 Da
  • Monoisotopic mass417.252869 Da
  • ChemSpider ID2975593

More details:

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

2,7-Naphthyridine-4-carbonitrile, 5,6,7,8-tetrahydro-3-(4-morpholinyl)-7-(phenylmethyl)-1-(1-piperidinyl)- [ACD/Index Name]
7-Benzyl-3-(4-morpholinyl)-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
7-Benzyl-3-(4-morpholinyl)-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
7-Benzyl-3-(4-morpholinyl)-1-(1-pipéridinyl)-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
7-Benzyl-3-(morpholin-4-yl)-1-(piperidin-1-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
300804-13-1 [RN]
6-morpholin-4-yl-2-benzyl-8-piperidyl-1,2,3,4-tetrahydropyridino[3,4-c]pyridine-5-carbonitrile
7-benzyl-3-morpholin-4-yl-1-piperidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 668.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 121.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 238.23
    ACD/KOC (pH 5.5): 1524.36
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 384.32
    ACD/KOC (pH 7.4): 2459.15
    Polar Surface Area: 56 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 66.5±5.0 dyne/cm
    Molar Volume: 331.7±5.0 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-009 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):  3.773
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1088.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.320E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -15.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0792
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1540  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2240  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6737
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6002
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 20.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  3.24E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.6315 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.465 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387E+005
      Log Koc:  5.142 

 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 = 2.495 (BCF = 312.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.566E+014  hours   (1.903E+013 days)
    Half-Life from Model Lake : 4.982E+015  hours   (2.076E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       4.87e-009       0.649        1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

    Click to predict properties on the Chemicalize site


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