ChemSpider 2D Image | 2-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine | C19H25N7O2

2-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine

  • Molecular FormulaC19H25N7O2
  • Average mass383.448 Da
  • Monoisotopic mass383.206970 Da
  • ChemSpider ID7873690

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(4-Methoxybenzyliden)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-[(2E)-2-(4-Méthoxybenzylidène)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-4-(morpholin-4-yl)-6-(pyrrolidin-1-yl)-1,3,5-triazine
Benzaldehyde, 4-methoxy-, 2-[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
[(1E)-2-(4-methoxyphenyl)-1-azavinyl](6-morpholin-4-yl-4-pyrrolidinyl(1,3,5-triazin-2-yl))amine
2-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-4-(morpholin-4-yl)-6-(pyrrolidin-1-yl)-1,3,5-triazine
312272-26-7 [RN]
4-methoxybenzaldehyde [4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
More...

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

A1129/0052746 [DBID]
AG-205/33170028 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±34.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.00
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.82
    ACD/KOC (pH 5.5): 32.61
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.82
    ACD/KOC (pH 7.4): 175.63
    Polar Surface Area: 88 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 281.5±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  3.022
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0514
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7284  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1034
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8594
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6098 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.084E+004
      Log Koc:  4.035 

 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 = 1.782 (BCF = 60.55)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.41E+010  hours   (1.837E+009 days)
    Half-Life from Model Lake :  4.81E+011  hours   (2.004E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       4.14e-006       2.15         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement