ChemSpider 2D Image | 2-Morpholin-4-yl-1-[4-(4-p-tolyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone | C25H29N5O2

2-Morpholin-4-yl-1-[4-(4-p-tolyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone

  • Molecular FormulaC25H29N5O2
  • Average mass431.530 Da
  • Monoisotopic mass431.232117 Da
  • ChemSpider ID577965

More details:

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

1-{4-[4-(4-Méthylphényl)-1-phtalazinyl]-1-pipérazinyl}-2-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
1-{4-[4-(4-Methylphenyl)-1-phthalazinyl]-1-piperazinyl}-2-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
1-{4-[4-(4-Methylphenyl)-1-phthalazinyl]-1-piperazinyl}-2-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-Morpholin-4-yl-1-[4-(4-p-tolyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone
Ethanone, 1-[4-[4-(4-methylphenyl)-1-phthalazinyl]-1-piperazinyl]-2-(4-morpholinyl)- [ACD/Index Name]
1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
1-{4-[4-(4-METHYLPHENYL)PHTHALAZIN-1-YL]PIPERAZIN-1-YL}-2-(MORPHOLIN-4-YL)ETHAN-1-ONE
1-{4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl}-2-(morpholin-4-yl)ethanone
847160-85-4 [RN]

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

BAS 07008027 [DBID]
MLS000080301 [DBID]
MLS000115148 [DBID]
SMR000035393 [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: 686.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.7±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.29
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 9.53
    ACD/KOC (pH 7.4): 111.39
    Polar Surface Area: 62 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 350.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-015  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  8.863
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.331E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -18.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0490
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5982  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2081
 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):  6.07E-010 Pa (4.55E-012 mm Hg)
  Log Koa (Koawin est  ): 21.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E+003 
       Octanol/air (Koa) model:  3E+008 
   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 = 222.1351 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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    :  1.133E+005
      Log Koc:  5.054 

 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 = 1.411 (BCF = 25.79)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+017  hours   (4.607E+015 days)
    Half-Life from Model Lake : 1.206E+018  hours   (5.026E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       1.05e-008       1.16         1000       
   Water     9.05            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.62e+003 hr

    Click to predict properties on the Chemicalize site


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