ChemSpider 2D Image | 2-{4-[(4-Methyl-1-phthalazinyl)amino]phenoxy}-1-(4-phenyl-1-piperazinyl)ethanone | C27H27N5O2

2-{4-[(4-Methyl-1-phthalazinyl)amino]phenoxy}-1-(4-phenyl-1-piperazinyl)ethanone

  • Molecular FormulaC27H27N5O2
  • Average mass453.536 Da
  • Monoisotopic mass453.216461 Da
  • ChemSpider ID2215305

More details:

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

2-{4-[(4-Méthyl-1-phtalazinyl)amino]phénoxy}-1-(4-phényl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
2-{4-[(4-Methyl-1-phthalazinyl)amino]phenoxy}-1-(4-phenyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
2-{4-[(4-Methyl-1-phthalazinyl)amino]phenoxy}-1-(4-phenyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
Ethanone, 2-[4-[(4-methyl-1-phthalazinyl)amino]phenoxy]-1-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
2-[4-(4-Methyl-phthalazin-1-ylamino)-phenoxy]-1-(4-phenyl-piperazin-1-yl)-ethanone
2-[4-[(4-methylphthalazin-1-yl)amino]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
2-{4-[(4-METHYLPHTHALAZIN-1-YL)AMINO]PHENOXY}-1-(4-PHENYLPIPERAZIN-1-YL)ETHAN-1-ONE
2-{4-[(4-methylphthalazin-1-yl)amino]phenoxy}-1-(4-phenylpiperazin-1-yl)ethanone
4-methyl-N-{4-[2-oxo-2-(4-phenyl-1-piperazinyl)ethoxy]phenyl}-1-phthalazinamine
693242-14-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 735.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.3±3.0 kJ/mol
    Flash Point: 398.6±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 133.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 128.80
    ACD/KOC (pH 5.5): 840.92
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 352.81
    ACD/KOC (pH 7.4): 2303.34
    Polar Surface Area: 71 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 355.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-015  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.3018
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.958 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -18.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6174
   Biowin2 (Non-Linear Model)     :   0.4389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2812
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7547
 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):  1.73E-010 Pa (1.3E-012 mm Hg)
  Log Koa (Koawin est  ): 22.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+004 
       Octanol/air (Koa) model:  9.51E+009 
   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 = 289.9001 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.565 Min
   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    :  6.221E+005
      Log Koc:  5.794 

 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 = 2.610 (BCF = 407.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.896E+016  hours   (4.123E+015 days)
    Half-Life from Model Lake :  1.08E+018  hours   (4.498E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       3e-008          0.886        1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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