ChemSpider 2D Image | 1-Methyl-1H-naphtho[1,8-de][1,2,3]triazine | C11H9N3

1-Methyl-1H-naphtho[1,8-de][1,2,3]triazine

  • Molecular FormulaC11H9N3
  • Average mass183.209 Da
  • Monoisotopic mass183.079651 Da
  • ChemSpider ID254267

More details:

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

1H-Naphtho[1,8-de]-1,2,3-triazine, 1-methyl- [ACD/Index Name]
1-Methyl-1H-naphtho[1,8-de][1,2,3]triazin [German] [ACD/IUPAC Name]
1-Methyl-1H-naphtho[1,8-de][1,2,3]triazine [ACD/IUPAC Name]
1-Méthyl-1H-naphto[1,8-de][1,2,3]triazine [French] [ACD/IUPAC Name]
14748-69-7 [RN]
14789-77-6 [RN]
1-methyl-1H-naphtho-1,8-[de]-1,2,3-triazine

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

NSC149068 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 344.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.2±23.2 °C
Index of Refraction: 1.700
Molar Refractivity: 55.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.21
ACD/KOC (pH 5.5): 866.38
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.21
ACD/KOC (pH 7.4): 866.38
Polar Surface Area: 28 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 143.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000475 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):  1.757
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.603E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -4.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6603
   Biowin2 (Non-Linear Model)     :   0.6004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2168
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1839
 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):  0.0633 Pa (0.000475 mm Hg)
  Log Koa (Koawin est  ): 8.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-005 
       Octanol/air (Koa) model:  9.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00171 
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.00762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5108 E-12 cm3/molecule-sec
      Half-Life =     1.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1316
      Log Koc:  3.119 

 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 = 2.339 (BCF = 218.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1422  hours   (59.23 days)
    Half-Life from Model Lake : 1.562E+004  hours   (650.9 days)

 Removal In Wastewater Treatment:
    Total removal:              27.85  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            24.4         1000       
   Water     22.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  2.56            3.24e+003    0          
     Persistence Time: 516 hr

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