ChemSpider 2D Image | 6,7-Dimethyl-2H-naphtho[2,3-d][1,2,3]triazole-4,9-dione | C12H9N3O2

6,7-Dimethyl-2H-naphtho[2,3-d][1,2,3]triazole-4,9-dione

  • Molecular FormulaC12H9N3O2
  • Average mass227.219 Da
  • Monoisotopic mass227.069473 Da
  • ChemSpider ID152614

More details:

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

2H-Naphtho[2,3-d]-1,2,3-triazole-4,9-dione, 6,7-dimethyl- [ACD/Index Name]
6,7-Dimethyl-2H-naphtho[2,3-d][1,2,3]triazol-4,9-dion [German] [ACD/IUPAC Name]
6,7-Dimethyl-2H-naphtho[2,3-d][1,2,3]triazole-4,9-dione [ACD/IUPAC Name]
6,7-Diméthyl-2H-naphto[2,3-d][1,2,3]triazole-4,9-dione [French] [ACD/IUPAC Name]
1H-Naphtho(2,3-d)triazole-4,9-dione, 6,7-dimethyl-
4,9-Dihydro-6,7-dimethyl-4,9-dioxo-1H-naphtho(2,3-d)triazole
4,9-DIHYDRO-6,7-DIMETHYL-4,9-DIOXO-1H-NAPHTHO-(2,3-D)TRIAZOLE
6,7-DIMETHYL-1H,4H,9H-NAPHTHO[2,3-D][1,2,3]TRIAZOLE-4,9-DIONE
6,7-Dimethyl-1H-naphtho(2,3-d)triazole-4,9-dione
6,7-Dimethyl-1H-naphtho[2,3-d][1,2,3]triazole-4,9-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Brl 22321 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 513.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 259.3±36.5 °C
Index of Refraction: 1.678
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 35.47
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.71
Polar Surface Area: 76 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 77.4±3.0 dyne/cm
Molar Volume: 156.4±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  20.28
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.644E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7624
   Biowin2 (Non-Linear Model)     :   0.5076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.1806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8821
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7696 E-12 cm3/molecule-sec
      Half-Life =     3.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.7
      Log Koc:  2.431 

 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 = 0.336 (BCF = 2.17)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+008  hours   (3.405E+007 days)
    Half-Life from Model Lake : 8.915E+009  hours   (3.714E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.65e-005       92.7         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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