ChemSpider 2D Image | 5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-PROPYLAMINE | C11H17N3

5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-PROPYLAMINE

  • Molecular FormulaC11H17N3
  • Average mass191.273 Da
  • Monoisotopic mass191.142242 Da
  • ChemSpider ID8053276

More details:

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

1,8-Naphthyridine-2-propanamine, 5,6,7,8-tetrahydro- [ACD/Index Name]
206989-41-5 [RN]
3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)-1-propanamin [German] [ACD/IUPAC Name]
3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)-1-propanamine [ACD/IUPAC Name]
3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine
3-(5,6,7,8-Tétrahydro-1,8-naphtyridin-2-yl)-1-propanamine [French] [ACD/IUPAC Name]
5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-PROPYLAMINE
[206989-41-5] [RN]
3-(1,2,3,4-tetrahydropyridino[2,3-b]pyridin-7-yl)propylamine
3-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl)-propylamine
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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: 1.1±0.1 g/cm3
    Boiling Point: 359.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 170.9±27.9 °C
    Index of Refraction: 1.558
    Molar Refractivity: 57.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): -2.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 51 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 178.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000433 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):  8565
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3352e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -10.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5313
   Biowin2 (Non-Linear Model)     :   0.2712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7541
 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):  0.0577 Pa (0.000433 mm Hg)
  Log Koa (Koawin est  ): 12.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-005 
       Octanol/air (Koa) model:  0.975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00187 
       Mackay model           :  0.00414 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9971 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1845
      Log Koc:  3.266 

 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 = 0.887 (BCF = 7.714)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+009  hours   (4.772E+007 days)
    Half-Life from Model Lake : 1.249E+010  hours   (5.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       6.66e-006       3.57         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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