ChemSpider 2D Image | 4-(1-Benzyl-4,6-dimethoxy-1H-indol-3-yl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine | C26H24N6O2

4-(1-Benzyl-4,6-dimethoxy-1H-indol-3-yl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine

  • Molecular FormulaC26H24N6O2
  • Average mass452.508 Da
  • Monoisotopic mass452.196075 Da
  • ChemSpider ID4455740

More details:

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

1,3,5-triazino[1,2-a]benzimidazol-2-amine, 4-[4,6-dimethoxy-1-(phenylmethyl)-1H-indol-3-yl]-3,4-dihydro-
1,3,5-Triazino[1,2-a]benzimidazol-2-amine, 4-[4,6-dimethoxy-1-(phenylmethyl)-1H-indol-3-yl]-4,10-dihydro- [ACD/Index Name]
4-(1-Benzyl-4,6-dimethoxy-1H-indol-3-yl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amin [German] [ACD/IUPAC Name]
4-(1-Benzyl-4,6-dimethoxy-1H-indol-3-yl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [ACD/IUPAC Name]
4-(1-Benzyl-4,6-diméthoxy-1H-indol-3-yl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [French] [ACD/IUPAC Name]
4-(1-benzyl-4,6-dimethoxy-1H-indol-3-yl)-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
4-(1-Benzyl-4,6-dimethoxy-1H-indol-3-yl)-3,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine
4-[4,6-dimethoxy-1-benzylindol-3-yl]-3H,4H-1,3,5-triazino[3,4-a]benzimidazole-2-ylamine

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

A3723/0157778 [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: 699.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.5±34.3 °C
Index of Refraction: 1.726
Molar Refractivity: 128.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 31.21
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 74.95
ACD/KOC (pH 7.4): 663.42
Polar Surface Area: 89 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 323.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-016  (Modified Grain method)
    Subcooled liquid VP: 1.64E-013 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):  1.974
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -17.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9700  (months      )
   Biowin4 (Primary Survey Model) :   3.2456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3673
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1461
 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):  2.19E-011 Pa (1.64E-013 mm Hg)
  Log Koa (Koawin est  ): 20.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+005 
       Octanol/air (Koa) model:  1.62E+008 
   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 = 441.6352 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.438 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    :  8.315E+006
      Log Koc:  6.920 

 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 = 1.881 (BCF = 75.95)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+016  hours   (6.267E+014 days)
    Half-Life from Model Lake : 1.641E+017  hours   (6.837E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       5.15e-006       0.581        1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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