ChemSpider 2D Image | N-Ethyl-N-(3-methylphenyl)-N'-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-1,3-propanediamine | C22H26N6

N-Ethyl-N-(3-methylphenyl)-N'-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-1,3-propanediamine

  • Molecular FormulaC22H26N6
  • Average mass374.482 Da
  • Monoisotopic mass374.221893 Da
  • ChemSpider ID20337341

More details:

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

1,3-Propanediamine, N1-ethyl-N1-(3-methylphenyl)-N3-(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)- [ACD/Index Name]
N-Ethyl-N-(3-methylphenyl)-N'-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N-Ethyl-N-(3-methylphenyl)-N'-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-1,3-propanediamine [ACD/IUPAC Name]
N-Éthyl-N-(3-méthylphényl)-N'-(5-méthyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-1,3-propanediamine [French] [ACD/IUPAC Name]
902839-57-0 [RN]
N-{3-[ethyl(3-methylphenyl)amino]propyl}-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.3±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 239.43
ACD/KOC (pH 5.5): 873.38
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2587.16
ACD/KOC (pH 7.4): 9437.33
Polar Surface Area: 59 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 310.3±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.03985
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0203
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6522  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5545  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4236
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7818
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0354 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.337E+005
      Log Koc:  5.866 

 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 = 2.846 (BCF = 701.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.27E+007  hours   (3.446E+006 days)
    Half-Life from Model Lake : 9.022E+008  hours   (3.759E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00556         1.1          1000       
   Water     4.54            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  9               3.89e+004    0          
     Persistence Time: 6.21e+003 hr

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