ChemSpider 2D Image | 4-[1,4-Di(4-morpholinyl)pyrido[3,4-d]pyridazin-7(6H)-ylidene]-2,5-cyclohexadien-1-one | C21H23N5O3

4-[1,4-Di(4-morpholinyl)pyrido[3,4-d]pyridazin-7(6H)-ylidene]-2,5-cyclohexadien-1-one

  • Molecular FormulaC21H23N5O3
  • Average mass393.439 Da
  • Monoisotopic mass393.180084 Da
  • ChemSpider ID4590870

More details:

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

2,5-Cyclohexadien-1-one, 4-(1,4-di-4-morpholinylpyrido[3,4-d]pyridazin-7(6H)-ylidene)- [ACD/Index Name]
4-[1,4-Di(4-morpholinyl)pyrido[3,4-d]pyridazin-7(6H)-yliden]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[1,4-Di(4-morpholinyl)pyrido[3,4-d]pyridazin-7(6H)-ylidene]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[1,4-Di(4-morpholinyl)pyrido[3,4-d]pyridazin-7(6H)-ylidène]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
1,4-Dimorpholino-7-(4-hydroxyphenyl)pyrido(3,4-d)pyridazine
57696-55-6 [RN]
DS 511 (4'-OH)
DS-511 (4'-OH)
Phenol, 4-(1,4-di-4-morpholinylpyrido(3,4-d)pyridazin-7-yl)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.712
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -4.36
ACD/LogD (pH 5.5): -3.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 273.9±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  935.9
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.613E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -18.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0262
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1095
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2943
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 19.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  7.8E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 520.3572 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.800 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2839
      Log Koc:  3.453 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+017  hours   (1.407E+016 days)
    Half-Life from Model Lake : 3.683E+018  hours   (1.535E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.16e-011       0.478        1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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