ChemSpider 2D Image | 2-(2-Furylmethyl)-6-phenyl-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole | C22H20N6O

2-(2-Furylmethyl)-6-phenyl-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole

  • Molecular FormulaC22H20N6O
  • Average mass384.434 Da
  • Monoisotopic mass384.169861 Da
  • ChemSpider ID12904003

More details:

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

1H-[1,3,5]Triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole, 2-(2-furanylmethyl)-2,3,4,6-tetrahydro-6-phenyl- [ACD/Index Name]
2-(2-Furylmethyl)-6-phenyl-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
2-(2-Furylmethyl)-6-phenyl-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole [ACD/IUPAC Name]
2-(2-Furylméthyl)-6-phényl-2,3,4,6-tétrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
2-(furan-2-ylmethyl)-6-phenyl-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole
2-(furan-2-ylmethyl)-6-phenyl-2,3,5,6-tetrahydro-1H-benzo[4,5]imidazo[1,2-a][1,3,5]triazino[1,2-c][1,3,5]triazine
2-Furan-2-ylmethyl-6-phenyl-2,3,4,6-tetrahydro-1H-2,4,5,6a,11,11b-hexaaza-benzo[a]fluorene
925169-28-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 571.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.6±32.9 °C
    Index of Refraction: 1.765
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.99
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 2.61
    ACD/KOC (pH 7.4): 26.47
    Polar Surface Area: 62 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 268.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-015  (Modified Grain method)
    Subcooled liquid VP: 2.65E-012 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):  129
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1317.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4874
   Biowin2 (Non-Linear Model)     :   0.0534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1168  (months      )
   Biowin4 (Primary Survey Model) :   3.0100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4438
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3800
 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):  3.53E-010 Pa (2.65E-012 mm Hg)
  Log Koa (Koawin est  ): 13.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+003 
       Octanol/air (Koa) model:  4.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 606.4518 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.699 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.674E+006
      Log Koc:  6.427 

 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 = 0.627 (BCF = 4.234)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.745E+010  hours   (7.269E+008 days)
    Half-Life from Model Lake : 1.903E+011  hours   (7.93E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0194          0.423        1000       
   Water     35.9            1.44e+003    1000       
   Soil      63.9            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 995 hr

    Click to predict properties on the Chemicalize site


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