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ChemSpider 2D Image | 3-(1-Benzyl-1,2-dihydro[1,3,5]triazino[1,2-a]benzimidazol-3(4H)-yl)-N,N-dimethyl-1-propanamine | C21H27N5

3-(1-Benzyl-1,2-dihydro[1,3,5]triazino[1,2-a]benzimidazol-3(4H)-yl)-N,N-dimethyl-1-propanamine

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID12903883

More details:

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

1,3,5-Triazino[1,2-a]benzimidazole-3(4H)-propanamine, 1,2-dihydro-N,N-dimethyl-1-(phenylmethyl)- [ACD/Index Name]
3-(1-Benzyl-1,2-dihydro[1,3,5]triazino[1,2-a]benzimidazol-3(4H)-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(1-Benzyl-1,2-dihydro[1,3,5]triazino[1,2-a]benzimidazol-3(4H)-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(1-Benzyl-1,2-dihydro[1,3,5]triazino[1,2-a]benzimidazol-3(4H)-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
[3-(1-benzyl-1,2-dihydro[1,3,5]triazino[1,2-a]benzimidazol-3(4H)-yl)propyl]dimethylamine
[3-(1-Benzyl-1,2-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-3-yl)-propyl]-dimethyl-amine
3-(1-benzyl-1,2-dihydro[1,3,5]triazino[1,2-a]benzimidazol-3(4H)-yl)-N,N-dimethylpropan-1-amine
3-(1-benzyl-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-3-yl)-N,N-dimethylpropan-1-amine
925572-80-1 [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: 1.630
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.54
    Polar Surface Area: 28 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 302.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  303.5
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2595.9 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 :   4.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -10.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0935
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4844  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3753
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3577
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  6.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 460.3098 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.730 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.627E+005
      Log Koc:  5.419 

 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 = 1.393 (BCF = 24.7)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+009  hours   (9.979E+007 days)
    Half-Life from Model Lake : 2.613E+010  hours   (1.089E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.000133        0.558        1000       
   Water     9.33            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.134           3.89e+004    0          
     Persistence Time: 5.48e+003 hr

    Click to predict properties on the Chemicalize site


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