ChemSpider 2D Image | 2,4,9-Trimethylbenzo[b][1,8]naphthyridin-5-amine | C15H15N3

2,4,9-Trimethylbenzo[b][1,8]naphthyridin-5-amine

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID608618

More details:






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

2,4,9-Trimethylbenzo[b][1,8]naphthyridin-5-amin [German] [ACD/IUPAC Name]
2,4,9-Trimethylbenzo[b][1,8]naphthyridin-5-amine [ACD/IUPAC Name]
2,4,9-Triméthylbenzo[b][1,8]naphtyridin-5-amine [French] [ACD/IUPAC Name]
Benzo[b][1,8]naphthyridin-5-amine, 2,4,9-trimethyl- [ACD/Index Name]
(2,4,9-trimethylbenzo[b][1,8]naphthyridin-5-yl)amine
2,4,9-TRIMETHYL-BENZO[B][1,8]NAPHTHYRIDIN-5-AMINE
2,4,9-Trimethyl-benzo[b][1,8]naphthyridin-5-ylamine
2,4,9-trimethylbenzo[b]-1,8-naphthyridin-5-amine
2,4,9-TRIMETHYLBENZO[B]1,8-NAPHTHYRIDIN-5-AMINE
2,4,9-trimethylpyridino[2,3-b]quinoline-5-ylamine
More...

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

BAS 04795748 [DBID]
MLS000552981 [DBID]
SMR000178181 [DBID]
ZINC00075835 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2136
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2136
      no pictogram Axon Medchem 2136
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2136
      Warning Axon Medchem 2136

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 257.1±14.5 °C
Index of Refraction: 1.717
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.46
Polar Surface Area: 52 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 195.2±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  29.55
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5818.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.258E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5636
   Biowin2 (Non-Linear Model)     :   0.2536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1233  (months      )
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0025
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1204
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.4080 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.273E+004
      Log Koc:  4.105 

 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 = 1.884 (BCF = 76.53)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.245E+005  hours   (5189 days)
    Half-Life from Model Lake : 1.359E+006  hours   (5.661E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.018           1.16         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.742           1.3e+004     0          
     Persistence Time: 2e+003 hr




                    

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