ChemSpider 2D Image | 6-Methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amine | C9H13N3

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

  • Molecular FormulaC9H13N3
  • Average mass163.220 Da
  • Monoisotopic mass163.110947 Da
  • ChemSpider ID9919662

More details:






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

1,6-Naphthyridin-3-amine, 5,6,7,8-tetrahydro-6-methyl- [ACD/Index Name]
6-Methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amin [German] [ACD/IUPAC Name]
6-Methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amine [ACD/IUPAC Name]
6-Méthyl-5,6,7,8-tétrahydro-1,6-naphtyridin-3-amine [French] [ACD/IUPAC Name]
[216966-37-9]
216966-37-9 [RN]
'216966-37-9
3-Amino-5,6,7,8-tetrahydro-6-methyl-1,6-naphthyridine
3-amino-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridine
5,6,7,8-Tetrahydro-6-methyl-1,6-naphthyridin-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Solid Novochemy [NC-10655]
    • Safety:

      20/21/36/37/39 Novochemy [NC-10655]
      36/37/38 Novochemy [NC-10655]
      GHS07; GHS09 Novochemy [NC-10655]
      H332; H403 Novochemy [NC-10655]
      IRRITANT Matrix Scientific 073166
      P332+P313; P305+P351+P338 Novochemy [NC-10655]
      R52/53 Novochemy [NC-10655]
      Warning Novochemy [NC-10655]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 324.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.8±27.9 °C
Index of Refraction: 1.603
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.41
Polar Surface Area: 42 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 142.8±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000523  (Modified Grain method)
    Subcooled liquid VP: 0.00264 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):  1e+006
       log Kow used: -0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1309
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1597  (months      )
   Biowin4 (Primary Survey Model) :   3.1286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1243
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3951
 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):  0.352 Pa (0.00264 mm Hg)
  Log Koa (Koawin est  ): 9.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-006 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000308 
       Mackay model           :  0.000681 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6225 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.5
      Log Koc:  2.533 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+009  hours   (4.694E+007 days)
    Half-Life from Model Lake : 1.229E+010  hours   (5.12E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.73e-006       1.72         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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