ChemSpider 2D Image | 6-(4-Isopropylphenyl)-2-[2-(4-morpholinyl)ethyl]-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole | C26H33N7O

6-(4-Isopropylphenyl)-2-[2-(4-morpholinyl)ethyl]-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole

  • Molecular FormulaC26H33N7O
  • Average mass459.586 Da
  • Monoisotopic mass459.274658 Da
  • ChemSpider ID12905121

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, 2,3,4,6-tetrahydro-6-[4-(1-methylethyl)phenyl]-2-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
6-(4-Isopropylphenyl)-2-[2-(4-morpholinyl)ethyl]-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]
6-(4-Isopropylphenyl)-2-[2-(4-morpholinyl)ethyl]-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]
6-(4-Isopropylphényl)-2-[2-(4-morpholinyl)éthyl]-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]
6-(4-Isopropylphenyl)-2-[2-(morpholin-4-yl)ethyl]-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole
2-[2-(morpholin-4-yl)ethyl]-6-[4-(propan-2-yl)phenyl]-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole
4-(2-(6-(4-isopropylphenyl)-5,6-dihydro-1H-benzo[4,5]imidazo[1,2-a][1,3,5]triazino[1,2-c][1,3,5]triazin-2(3H)-yl)ethyl)morpholine
6-(4-isopropylphenyl)-2-(2-morpholin-4-ylethyl)-2,3,4,6-tetrahydro-1H-[1,3,5]triazino[1',2':3,4][1,3,5]triazino[1,2-a]benzimidazole
6-(4-Isopropyl-phenyl)-2-(2-morpholin-4-yl-ethyl)-2,3,4,6-tetrahydro-1H-2,4,5,6a,11,11b-hexaaza-benzo[a]fluorene
932157-01-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 617.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.4±34.3 °C
    Index of Refraction: 1.707
    Molar Refractivity: 133.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 23.73
    ACD/KOC (pH 7.4): 202.19
    Polar Surface Area: 61 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 341.7±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-017  (Modified Grain method)
    Subcooled liquid VP: 7.23E-014 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):  80.67
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24070 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 :   7.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.216E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -15.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1745
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5304  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5591
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2098
 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):  9.64E-012 Pa (7.23E-014 mm Hg)
  Log Koa (Koawin est  ): 16.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+005 
       Octanol/air (Koa) model:  2.15E+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 = 662.5317 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.624 Min
   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    :  1.037E+006
      Log Koc:  6.016 

 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 = 0.387 (BCF = 2.439)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+014  hours   (7.294E+012 days)
    Half-Life from Model Lake :  1.91E+015  hours   (7.957E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00137         0.387        1000       
   Water     40.1            4.32e+003    1000       
   Soil      59.8            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 1.86e+003 hr

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