ChemSpider 2D Image | 3-Phenylnaphtho[2,3-d][1,2,3]triazin-4(3H)-one | C17H11N3O

3-Phenylnaphtho[2,3-d][1,2,3]triazin-4(3H)-one

  • Molecular FormulaC17H11N3O
  • Average mass273.289 Da
  • Monoisotopic mass273.090210 Da
  • ChemSpider ID123930

More details:

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

3-Phenylnaphtho[2,3-d][1,2,3]triazin-4(3H)-on [German] [ACD/IUPAC Name]
3-Phenylnaphtho[2,3-d][1,2,3]triazin-4(3H)-one [ACD/IUPAC Name]
3-Phénylnaphto[2,3-d][1,2,3]triazin-4(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-d]-1,2,3-triazin-4(3H)-one, 3-phenyl- [ACD/Index Name]
19275-09-3 [RN]
3-PHENYL-3H,4H-NAPHTHO[2,3-D][1,2,3]TRIAZIN-4-ONE
3-PHENYLNAPHTHO[2,3-D][1,2,3]TRIAZIN-4-ONE
Naphtho(2,3-e)-4-hydro-4-oxo-3-phenyl-1,2,3-triazine
Naphtho[2,3-d]-v-triazin-4(3H)-one, 3-phenyl-
Naphtho[2,3-e]-4-hydro-4-oxo-3-phenyl-1,2,3-triazine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 469.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±24.0 °C
Index of Refraction: 1.706
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 516.72
ACD/KOC (pH 5.5): 3042.82
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 518.68
ACD/KOC (pH 7.4): 3054.38
Polar Surface Area: 45 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 209.7±7.0 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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-007 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):  2.21
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.580E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.7165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0105
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5567 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1287
      Log Koc:  3.110 

 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 = 2.815 (BCF = 653.4)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.938E+006  hours   (2.474E+005 days)
    Half-Life from Model Lake : 6.478E+007  hours   (2.699E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0094          16.5         1000       
   Water     9.9             900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.71            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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