ChemSpider 2D Image | 5-Methylbenzo[h][1,6]naphthyridine | C13H10N2

5-Methylbenzo[h][1,6]naphthyridine

  • Molecular FormulaC13H10N2
  • Average mass194.232 Da
  • Monoisotopic mass194.084396 Da
  • ChemSpider ID657722

More details:

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

5-Methylbenzo[h][1,6]naphthyridin [German] [ACD/IUPAC Name]
5-Methylbenzo[h][1,6]naphthyridine [ACD/IUPAC Name]
5-Méthylbenzo[h][1,6]naphtyridine [French] [ACD/IUPAC Name]
Benzo[h]-1,6-naphthyridine, 5-methyl- [ACD/Index Name]
34016-27-8 [RN]
5-Methyl-benzo[h][1,6]naphthyridine
5-methylbenzo[h]1,6-naphthyridine
5-methylbenzo[h]-1,6-naphthyridine
5-methylpyridino[3,2-c]quinoline
MFCD03731169

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

EU-0047430 [DBID]
ZINC00202963 [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: 364.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.4±13.6 °C
    Index of Refraction: 1.714
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.21
    ACD/KOC (pH 5.5): 664.12
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.92
    ACD/KOC (pH 7.4): 682.42
    Polar Surface Area: 26 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 160.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  13.66
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-011  atm-m3/mole
   Group Method:   6.14E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -8.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.6959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2333
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 11.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.0428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3572 E-12 cm3/molecule-sec
      Half-Life =     1.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+004
      Log Koc:  4.537 

 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 = 1.486 (BCF = 30.65)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.329E+006  hours   (5.537E+004 days)
    Half-Life from Model Lake :  1.45E+007  hours   (6.041E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00481         47.9         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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