ChemSpider 2D Image | 2-(4-Morpholinyl)-1-[4-(4-phenyl-1-phthalazinyl)-1-piperazinyl]ethanone | C24H27N5O2

2-(4-Morpholinyl)-1-[4-(4-phenyl-1-phthalazinyl)-1-piperazinyl]ethanone

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID2225204

More details:

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

2-(4-Morpholinyl)-1-[4-(4-phényl-1-phtalazinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(4-Morpholinyl)-1-[4-(4-phenyl-1-phthalazinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-1-[4-(4-phenyl-1-phthalazinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-Morpholin-4-yl-1-[4-(4-phenyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone
Ethanone, 2-(4-morpholinyl)-1-[4-(4-phenyl-1-phthalazinyl)-1-piperazinyl]- [ACD/Index Name]
1-[4-(4-morpholinylacetyl)-1-piperazinyl]-4-phenylphthalazine
2-(MORPHOLIN-4-YL)-1-[4-(4-PHENYLPHTHALAZIN-1-YL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-(morpholin-4-yl)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
2-morpholin-4-yl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
701231-63-2 [RN]

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

BAS 07007977 [DBID]
MLS000064120 [DBID]
SMR000075992 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 681.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 366.2±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 4.44
    ACD/KOC (pH 7.4): 64.28
    Polar Surface Area: 62 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 334.4±3.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-014  (Modified Grain method)
    Subcooled liquid VP: 9.21E-012 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):  31.82
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3326e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -18.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1291
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7260  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2903
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7136
 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):  1.23E-009 Pa (9.21E-012 mm Hg)
  Log Koa (Koawin est  ): 20.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+003 
       Octanol/air (Koa) model:  9.38E+007 
   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 = 221.2340 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   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    :  6.997E+004
      Log Koc:  4.845 

 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 = 0.990 (BCF = 9.774)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+017  hours   (5.02E+015 days)
    Half-Life from Model Lake : 1.314E+018  hours   (5.476E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       7.11e-009       1.16         1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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