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ChemSpider 2D Image | 1,2,3,4-tetrahydro[1,5]naphthyridine | C8H10N2

1,2,3,4-tetrahydro[1,5]naphthyridine

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID5292736

More details:

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

1,2,3,4-tetrahydro[1,5]naphthyridine
1,2,3,4-Tetrahydro-1,5-naphthyridin [German] [ACD/IUPAC Name]
1,2,3,4-tetrahydro-1,5-naphthyridine [ACD/IUPAC Name]
1,2,3,4-Tétrahydro-1,5-naphtyridine [French] [ACD/IUPAC Name]
1,5-Naphthyridine, 1,2,3,4-tetrahydro- [ACD/Index Name]
13993-61-8 [RN]
MFCD08444439 [MDL number]
[13993-61-8] [RN]
1,2,3,4-tetrahydro-[1,5]naphthyridine
1,2,3,4-tetrahydro-1,5naphthyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 265.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.3±3.0 kJ/mol
    Flash Point: 114.2±18.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 39.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.10
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.40
    ACD/KOC (pH 7.4): 98.37
    Polar Surface Area: 25 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 125.5±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0218  (Modified Grain method)
    Subcooled liquid VP: 0.0419 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):  6092
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1429e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.318E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3500
   Biowin2 (Non-Linear Model)     :   0.1342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5512
 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):  5.59 Pa (0.0419 mm Hg)
  Log Koa (Koawin est  ): 8.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-007 
       Octanol/air (Koa) model:  3.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.3E-005 
       Octanol/air (Koa) model:  0.00311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1078 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.7
      Log Koc:  2.363 

 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 = 0.348 (BCF = 2.227)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+005  hours   (8005 days)
    Half-Life from Model Lake : 2.096E+006  hours   (8.733E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.04            11.1         1000       
   Water     35.9            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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