ChemSpider 2D Image | 2,4,7-trimethyl-10H-benzo[b]1,8-naphthyridin-5-one | C15H14N2O

2,4,7-trimethyl-10H-benzo[b]1,8-naphthyridin-5-one

  • Molecular FormulaC15H14N2O
  • Average mass238.285 Da
  • Monoisotopic mass238.110611 Da
  • ChemSpider ID4502181

More details:

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

2,4,7-trimethyl-10H-benzo[b]1,8-naphthyridin-5-one
2,4,7-trimethyl-5H,10H-benzo[b]1,8-naphthyridin-5-one
2,4,7-TRIMETHYLBENZO(B)(1,8)NAPHTHYRIDIN-5(10H)-ONE
2,4,7-Trimethylbenzo[b][1,8]naphthyridin-5(10H)-on [German] [ACD/IUPAC Name]
2,4,7-Trimethylbenzo[b][1,8]naphthyridin-5(10H)-one [ACD/IUPAC Name]
2,4,7-Triméthylbenzo[b][1,8]naphtyridin-5(10H)-one [French] [ACD/IUPAC Name]
82756-19-2 [RN]
Benzo[b][1,8]naphthyridin-5(10H)-one, 2,4,7-trimethyl- [ACD/Index Name]
2,4,7-Trimethyl-10H-benzo[b][1,8]naphthyridin-5-one
2,4,7-trimethyl-10-hydropyridino[2,3-b]quinolin-5-one
More...

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

MFCD01892214 [DBID]
A2239/0094281 [DBID]
AG-205/13578129 [DBID]
BAS 01356580 [DBID]
BIM-0015388.P001 [DBID]
CBMicro_015561 [DBID]
ZINC00085044 [DBID]
ZINC04567918 [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: 435.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 217.0±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 683.09
ACD/KOC (pH 5.5): 3626.23
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 746.29
ACD/KOC (pH 7.4): 3961.71
Polar Surface Area: 42 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 200.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  8.991
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -9.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4166
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0764  (months      )
   Biowin4 (Primary Survey Model) :   3.1490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0870
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6896
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 12.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1411
      Log Koc:  3.149 

 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 = 0.601 (BCF = 3.99)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+008  hours   (1.247E+007 days)
    Half-Life from Model Lake : 3.265E+009  hours   (1.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.71e-005       1.28         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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