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ChemSpider 2D Image | 6-(3,4-Dimethoxyphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine | C25H20N4O2

6-(3,4-Dimethoxyphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID1237751

More details:






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

6-(3,4-Dimethoxyphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazin [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxyphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine [ACD/IUPAC Name]
6-(3,4-Diméthoxyphényl)-2,3-diphénylimidazo[1,2-b][1,2,4]triazine [French] [ACD/IUPAC Name]
Imidazo[1,2-b][1,2,4]triazine, 6-(3,4-dimethoxyphenyl)-2,3-diphenyl- [ACD/Index Name]
4-(6,7-diphenylimidazo[1,2-b]1,2,4-triazin-2-yl)-1,2-dimethoxybenzene
6-(3,4-Dimethoxy-phenyl)-2,3-diphenyl-imidazo[1,2-b][1,2,4]triazine
696648-32-5 [RN]
C25H20N4O2

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

A3468/0147021 [DBID]
ZINC01422334 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 120.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.00
ACD/KOC (pH 5.5): 1593.19
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.16
ACD/KOC (pH 7.4): 1594.45
Polar Surface Area: 62 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 328.3±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-013  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  0.293
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.889E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0731
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2243  (months      )
   Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0033
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1333
 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):  1.02E-008 Pa (7.66E-011 mm Hg)
  Log Koa (Koawin est  ): 17.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  294 
       Octanol/air (Koa) model:  4.35E+004 
   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 =  90.5226 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 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    :  3.073E+006
      Log Koc:  6.488 

 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 = 2.877 (BCF = 752.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+011  hours   (8.176E+009 days)
    Half-Life from Model Lake : 2.141E+012  hours   (8.92E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000528        2.84         1000       
   Water     7.37            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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