ChemSpider 2D Image | 2-[5-(4-Isobutyryl-1-piperazinyl)-2-nitrophenyl]-4-methyl-1(2H)-phthalazinone | C23H25N5O4

2-[5-(4-Isobutyryl-1-piperazinyl)-2-nitrophenyl]-4-methyl-1(2H)-phthalazinone

  • Molecular FormulaC23H25N5O4
  • Average mass435.476 Da
  • Monoisotopic mass435.190643 Da
  • ChemSpider ID3024632

More details:

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

1(2H)-Phthalazinone, 4-methyl-2-[5-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]-2-nitrophenyl]- [ACD/Index Name]
2-[5-(4-Isobutyryl-1-pipérazinyl)-2-nitrophényl]-4-méthyl-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2-[5-(4-Isobutyryl-1-piperazinyl)-2-nitrophenyl]-4-methyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
2-[5-(4-Isobutyryl-1-piperazinyl)-2-nitrophenyl]-4-methyl-1(2H)-phthalazinone [ACD/IUPAC Name]
2-[5-(4-Isobutyrylpiperazin-1-yl)-2-nitrophenyl]-4-methylphthalazin-1(2H)-one
2-[5-(4-Isobutyryl-piperazin-1-yl)-2-nitro-phenyl]-4-methyl-2H-phthalazin-1-one
4-methyl-2-[5-[4-(2-methylpropanoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
4-methyl-2-{5-[4-(2-methylpropanoyl)piperazin-1-yl]-2-nitrophenyl}phthalazin-1(2H)-one
4-METHYL-2-{5-[4-(2-METHYLPROPANOYL)PIPERAZIN-1-YL]-2-NITROPHENYL}PHTHALAZIN-1-ONE
5709-90-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0049403 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 685.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.5±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 120.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.93
    ACD/KOC (pH 5.5): 504.70
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.93
    ACD/KOC (pH 7.4): 504.72
    Polar Surface Area: 102 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 322.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.09134
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2401
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7582  (months      )
   Biowin4 (Primary Survey Model) :   3.0285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6422
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5733
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 16.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  9.35E+003 
   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 = 169.0254 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 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    :  6.729E+004
      Log Koc:  4.828 

 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 = 2.829 (BCF = 674.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.007E+010  hours   (2.086E+009 days)
    Half-Life from Model Lake : 5.463E+011  hours   (2.276E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00692         1.52         1000       
   Water     8.21            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  9.76            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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