ChemSpider 2D Image | 7-Methyl-6-(4-methylphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine | C25H20N4

7-Methyl-6-(4-methylphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine

  • Molecular FormulaC25H20N4
  • Average mass376.453 Da
  • Monoisotopic mass376.168793 Da
  • ChemSpider ID4462079

More details:

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

7-Methyl-6-(4-methylphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazin [German] [ACD/IUPAC Name]
7-Methyl-6-(4-methylphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine [ACD/IUPAC Name]
7-Méthyl-6-(4-méthylphényl)-2,3-diphénylimidazo[1,2-b][1,2,4]triazine [French] [ACD/IUPAC Name]
Imidazo[1,2-b][1,2,4]triazine, 7-methyl-6-(4-methylphenyl)-2,3-diphenyl- [ACD/Index Name]
7-Methyl-2,3-diphenyl-6-p-tolyl-imidazo[1,2-b][1,2,4]triazine
7-methyl-6-(4-methylphenyl)-2,3-diphenylimidazo[1,2-b]1,2,4-triazine

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

A3958/0168627 [DBID]
ZINC04626118 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1473.19
ACD/KOC (pH 5.5): 6445.61
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1475.24
ACD/KOC (pH 7.4): 6454.57
Polar Surface Area: 43 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 315.4±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.81E-011 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):  0.02669
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -10.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9338
   Biowin2 (Non-Linear Model)     :   0.9180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2099
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8071
 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):  3.75E-009 Pa (2.81E-011 mm Hg)
  Log Koa (Koawin est  ): 16.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  801 
       Octanol/air (Koa) model:  3.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2406 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.624E+007
      Log Koc:  7.211 

 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 = 3.993 (BCF = 9835)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.409E+008  hours   (2.254E+007 days)
    Half-Life from Model Lake : 5.901E+009  hours   (2.459E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0377          2.56         1000       
   Water     3.6             900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  59.6            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

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