ChemSpider 2D Image | 2-[(2E)-2-{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}hydrazino]-4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazine | C26H34N8O

2-[(2E)-2-{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}hydrazino]-4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazine

  • Molecular FormulaC26H34N8O
  • Average mass474.601 Da
  • Monoisotopic mass474.285553 Da
  • ChemSpider ID7906042

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-(4-methylphenyl)-, 2-[4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
2-[(2E)-2-{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylen}hydrazino]-4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-[(2E)-2-{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}hydrazino]-4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-[(2E)-2-{[2,5-Diméthyl-1-(4-méthylphényl)-1H-pyrrol-3-yl]méthylène}hydrazino]-4-(4-morpholinyl)-6-(1-pipéridinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-[(2E)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylidene}hydrazinyl]-4-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3,5-triazine
N-(2,5-Dimethyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-N'-(4-morpholin-4-yl-6-piperidin-1-yl-[1,3,5]triazin-2-yl)-hydrazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 694.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.7±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 137.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 14.58
ACD/KOC (pH 5.5): 93.62
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 283.84
ACD/KOC (pH 7.4): 1822.77
Polar Surface Area: 84 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 367.9±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-011 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):  0.003999
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.010E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -15.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0627
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1617  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3141  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2886
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 22.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  2.73E+009 
   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 = 302.7742 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.435 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.601E+006
      Log Koc:  6.415 

 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 = 3.863 (BCF = 7287)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.652E+014  hours   (1.105E+013 days)
    Half-Life from Model Lake : 2.893E+015  hours   (1.205E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       2.96e-007       0.848        1000       
   Water     0.896           4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  42.4            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

Click to predict properties on the Chemicalize site


Advertisement