ChemSpider 2D Image | 3-(3-Methylbutyl)-1-[3-(4-morpholinyl)propyl]-1,2,3,4-tetrahydro[1,3,5]triazino[1,2-a]benzimidazole | C21H33N5O

3-(3-Methylbutyl)-1-[3-(4-morpholinyl)propyl]-1,2,3,4-tetrahydro[1,3,5]triazino[1,2-a]benzimidazole

  • Molecular FormulaC21H33N5O
  • Average mass371.520 Da
  • Monoisotopic mass371.268524 Da
  • ChemSpider ID12905029

More details:

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

1,3,5-Triazino[1,2-a]benzimidazole, 1,2,3,4-tetrahydro-3-(3-methylbutyl)-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
3-(3-Methylbutyl)-1-[3-(4-morpholinyl)propyl]-1,2,3,4-tetrahydro[1,3,5]triazino[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
3-(3-Methylbutyl)-1-[3-(4-morpholinyl)propyl]-1,2,3,4-tetrahydro[1,3,5]triazino[1,2-a]benzimidazole [ACD/IUPAC Name]
3-(3-Méthylbutyl)-1-[3-(4-morpholinyl)propyl]-1,2,3,4-tétrahydro[1,3,5]triazino[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
3-(3-methylbutyl)-1-(3-morpholin-4-ylpropyl)-1,2,3,4-tetrahydro[1,3,5]triazino[1,2-a]benzimidazole
3-(3-Methyl-butyl)-1-(3-morpholin-4-yl-propyl)-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazine
3-(3-methylbutyl)-1-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydro[1,3,5]triazino[1,2-a]benzimidazole
4-[3-[3-(3-methylbutyl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propyl]morpholine
929842-63-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.9±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 109.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 45.92
    ACD/KOC (pH 7.4): 376.08
    Polar Surface Area: 37 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 309.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-011  (Modified Grain method)
    Subcooled liquid VP: 8.5E-009 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):  184.5
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35143 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 :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3925
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6051  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4380  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2977
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9426
 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):  1.13E-006 Pa (8.5E-009 mm Hg)
  Log Koa (Koawin est  ): 14.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65 
       Octanol/air (Koa) model:  32.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 533.8858 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.425 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.636E+004
      Log Koc:  4.421 

 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 = 1.467 (BCF = 29.3)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.404E+009  hours   (3.918E+008 days)
    Half-Life from Model Lake : 1.026E+011  hours   (4.275E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       4.26e-005       0.481        1000       
   Water     8.37            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.84e+003 hr

    Click to predict properties on the Chemicalize site


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