ChemSpider 2D Image | 3-(1H-Imidazol-1-yl)-5,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole | C14H12N6

3-(1H-Imidazol-1-yl)-5,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC14H12N6
  • Average mass264.285 Da
  • Monoisotopic mass264.112335 Da
  • ChemSpider ID4677993

More details:

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

3-(1H-Imidazol-1-yl)-5,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
3-(1H-Imidazol-1-yl)-5,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
3-(1H-Imidazol-1-yl)-5,8-diméthyl-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
5H-1,2,4-Triazino(5,6-b)indole, 3-(1H-imidazol-1-yl)-5,8-dimethyl-
5H-1,2,4-Triazino[5,6-b]indole, 3-(1H-imidazol-1-yl)-5,8-dimethyl- [ACD/Index Name]
1-{5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl}imidazole
1-{5,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}-1H-imidazole
149756-68-3 [RN]
3-(1H-Imidazol-1-yl)-5,8-dimethyl-5H-1,2,4-triazino(5,6-b)indole
3-(1H-IMIDAZOL-1-YL)-5,8-DIMETHYL-5H-1,2,4-TRIAZINO[5,6-B]INDOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GR 99060 [DBID]
GR-99060 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 471.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 239.0±31.5 °C
Index of Refraction: 1.780
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.15
ACD/KOC (pH 5.5): 368.04
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.57
ACD/KOC (pH 7.4): 373.84
Polar Surface Area: 61 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 182.6±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  599.3
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1900.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.441E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6764
   Biowin2 (Non-Linear Model)     :   0.4583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0171
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1878
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9888 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.853E+004
      Log Koc:  4.836 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.349E+011  hours   (3.479E+010 days)
    Half-Life from Model Lake : 9.108E+012  hours   (3.795E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.55e-006       2.21         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

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