ChemSpider 2D Image | 6-Benzyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amine | C15H17N3

6-Benzyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amine

  • Molecular FormulaC15H17N3
  • Average mass239.316 Da
  • Monoisotopic mass239.142242 Da
  • ChemSpider ID9054485

More details:

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

1,6-Naphthyridin-3-amine, 5,6,7,8-tetrahydro-6-(phenylmethyl)- [ACD/Index Name]
214699-26-0 [RN]
6-Benzyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amin [German] [ACD/IUPAC Name]
6-Benzyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amine [ACD/IUPAC Name]
6-Benzyl-5,6,7,8-tétrahydro-1,6-naphtyridin-3-amine [French] [ACD/IUPAC Name]
[214699-26-0] [RN]
1,6-Naphthyridin-3-amine [ACD/Index Name] [ACD/IUPAC Name]
3-Amino-6-benzyl-5,6,7,8-tetrahydro[1,6]naphthyridine
3-Amino-6-benzyl-5,6,7,8-tetrahydro-1,6-naphthyridine
5,6,7,8-TETRAHYDRO-6-(PHEHYLMETHYL)-1,6-NAPHTHYRIDIN-3-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.9±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 2.24
    ACD/KOC (pH 5.5): 33.47
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 17.93
    ACD/KOC (pH 7.4): 267.54
    Polar Surface Area: 42 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 201.1±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.92E-005 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):  3.355e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.386E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -11.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2228
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0135  (months      )
   Biowin4 (Primary Survey Model) :   3.0237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3657
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5818
 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):  0.00256 Pa (1.92E-005 mm Hg)
  Log Koa (Koawin est  ): 12.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0406 
       Mackay model           :  0.0857 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.8889 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.439E+004
      Log Koc:  4.158 

 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 = 0.125 (BCF = 1.333)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+010  hours   (7.041E+008 days)
    Half-Life from Model Lake : 1.843E+011  hours   (7.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.89e-007       1.59         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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