Found 111 results

Search term: MF = 'C_{24}H_{28}N_{8}O_{2}'

ChemSpider 2D Image | (E)-N-(3-{(2E)-2-[4-(4-Morpholinyl)benzylidene]hydrazino}-4H-1,2,4-triazol-4-yl)-1-[4-(4-morpholinyl)phenyl]methanimine | C24H28N8O2

(E)-N-(3-{(2E)-2-[4-(4-Morpholinyl)benzylidene]hydrazino}-4H-1,2,4-triazol-4-yl)-1-[4-(4-morpholinyl)phenyl]methanimine

  • Molecular FormulaC24H28N8O2
  • Average mass460.531 Da
  • Monoisotopic mass460.233521 Da
  • ChemSpider ID7860207
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-(3-{(2E)-2-[4-(4-Morpholinyl)benzyliden]hydrazino}-4H-1,2,4-triazol-4-yl)-1-[4-(4-morpholinyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-N-(3-{(2E)-2-[4-(4-Morpholinyl)benzylidene]hydrazino}-4H-1,2,4-triazol-4-yl)-1-[4-(4-morpholinyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-N-(3-{(2E)-2-[4-(4-Morpholinyl)benzylidène]hydrazino}-4H-1,2,4-triazol-4-yl)-1-[4-(4-morpholinyl)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(4-morpholinyl)-, 2-[4-[[(1E)-[4-(4-morpholinyl)phenyl]methylene]amino]-4H-1,2,4-triazol-3-yl]hydrazone [ACD/Index Name]
4-(4-morpholinyl)benzaldehyde (4-{[4-(4-morpholinyl)benzylidene]amino}-4H-1,2,4-triazol-3-yl)hydrazone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 716.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 387.4±35.7 °C
Index of Refraction: 1.680
Molar Refractivity: 130.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 41.77
ACD/KOC (pH 5.5): 440.44
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.29
ACD/KOC (pH 7.4): 698.96
Polar Surface Area: 92 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 344.9±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  112.5
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  233.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.911E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -17.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5769
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6545  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5878  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6124
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5809
 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):  9.08E-009 Pa (6.81E-011 mm Hg)
  Log Koa (Koawin est  ): 18.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  1.07E+006 
   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 = 353.5180 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.784 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    :  6.019E+005
      Log Koc:  5.780 

 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 = 0.252 (BCF = 1.785)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+016  hours   (5.392E+014 days)
    Half-Life from Model Lake : 1.412E+017  hours   (5.882E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.68e-008       0.726        1000       
   Water     43.2            4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.83e+003 hr




                    

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