ChemSpider 2D Image | 2-[(2E)-2-{[5-(3-Chloro-4-methylphenyl)-2-furyl]methylene}hydrazino]-4,6-di(4-morpholinyl)-1,3,5-triazine | C23H26ClN7O3

2-[(2E)-2-{[5-(3-Chloro-4-methylphenyl)-2-furyl]methylene}hydrazino]-4,6-di(4-morpholinyl)-1,3,5-triazine

  • Molecular FormulaC23H26ClN7O3
  • Average mass483.951 Da
  • Monoisotopic mass483.178558 Da
  • ChemSpider ID7865600

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-{[5-(3-Chlor-4-methylphenyl)-2-furyl]methylen}hydrazino]-4,6-di(4-morpholinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-[(2E)-2-{[5-(3-Chloro-4-methylphenyl)-2-furyl]methylene}hydrazino]-4,6-di(4-morpholinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-[(2E)-2-{[5-(3-Chloro-4-méthylphényl)-2-furyl]méthylène}hydrazino]-4,6-di(4-morpholinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-Furancarboxaldehyde, 5-(3-chloro-4-methylphenyl)-, 2-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)hydrazone [ACD/Index Name]
322662-76-0 [RN]
5-(3-chloro-4-methylphenyl)-2-furaldehyde [4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazone
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
UYTOXPWJJJETLS-MFKUBSTISA-N

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

AG-690/34982011 [DBID]
BAS 00350437 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 705.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 380.6±35.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 127.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 4.95
    ACD/KOC (pH 5.5): 62.64
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 29.92
    ACD/KOC (pH 7.4): 378.98
    Polar Surface Area: 101 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 332.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  0.1014
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.307E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -14.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7063
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0754  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2626  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5408
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0846
 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):  4.8E-009 Pa (3.6E-011 mm Hg)
  Log Koa (Koawin est  ): 18.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  625 
       Octanol/air (Koa) model:  1.05E+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 = 217.6761 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   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    :  8.385E+004
      Log Koc:  4.923 

 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 = 2.543 (BCF = 349)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.3E+012  hours   (2.209E+011 days)
    Half-Life from Model Lake : 5.782E+013  hours   (2.409E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       1.71e-005       1.18         1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  7.14            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

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