ChemSpider 2D Image | 6-Benzyl-3,4,5,6,7,8-hexahydro-1,6-naphthyridin-2(1H)-one | C15H18N2O

6-Benzyl-3,4,5,6,7,8-hexahydro-1,6-naphthyridin-2(1H)-one

  • Molecular FormulaC15H18N2O
  • Average mass242.316 Da
  • Monoisotopic mass242.141907 Da
  • ChemSpider ID10826651

More details:

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

1,6-Naphthyridin-2(1H)-one, 3,4,5,6,7,8-hexahydro-6-(phenylmethyl)- [ACD/Index Name]
210539-03-0 [RN]
6-Benzyl-3,4,5,6,7,8-hexahydro-1,6-naphthyridin-2(1H)-on [German] [ACD/IUPAC Name]
6-Benzyl-3,4,5,6,7,8-hexahydro-1,6-naphthyridin-2(1H)-one [ACD/IUPAC Name]
6-Benzyl-3,4,5,6,7,8-hexahydro-1,6-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
6-benzyl-1,2,3,4,5,6,7,8-octahydro-1,6-naphthyridin-2-one
6-benzyl-1,3,4,5,7,8-hexahydro-1,6-naphthyridin-2-one
6-Benzyl-3,4,5,6,7,8-hexahydro-1H-[1,6]naphthyridin-2-one
CS-4360
MFCD09403131 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.5±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 71.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 11.73
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 30.11
    ACD/KOC (pH 7.4): 347.71
    Polar Surface Area: 32 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 204.5±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  268.3
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2828.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7652
   Biowin2 (Non-Linear Model)     :   0.8624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1171
   Biowin6 (MITI Non-Linear Model):   0.0592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6730
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1544 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9993
      Log Koc:  4.000 

 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 = 1.092 (BCF = 12.36)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.274E+007  hours   (5.308E+005 days)
    Half-Life from Model Lake :  1.39E+008  hours   (5.791E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000902        2.27         1000       
   Water     18              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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