ChemSpider 2D Image | 4-(4-Chlorophenyl)-2-[2-nitro-5-(1-pyrrolidinyl)phenyl]-1(2H)-phthalazinone | C24H19ClN4O3

4-(4-Chlorophenyl)-2-[2-nitro-5-(1-pyrrolidinyl)phenyl]-1(2H)-phthalazinone

  • Molecular FormulaC24H19ClN4O3
  • Average mass446.886 Da
  • Monoisotopic mass446.114563 Da
  • ChemSpider ID2697090

More details:

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

1(2H)-Phthalazinone, 4-(4-chlorophenyl)-2-[2-nitro-5-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
4-(4-Chlorophényl)-2-[2-nitro-5-(1-pyrrolidinyl)phényl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-2-[2-nitro-5-(1-pyrrolidinyl)phenyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-Chlorphenyl)-2-[2-nitro-5-(1-pyrrolidinyl)phenyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-Chloro-phenyl)-2-(2-nitro-5-pyrrolidin-1-yl-phenyl)-2H-phthalazin-1-one
4-(4-chlorophenyl)-2-(2-nitro-5-pyrrolidin-1-ylphenyl)phthalazin-1-one
4-(4-chlorophenyl)-2-(2-nitro-5-pyrrolidinylphenyl)-2-hydrophthalazin-1-one
4-(4-chlorophenyl)-2-[2-nitro-5-(pyrrolidin-1-yl)phenyl]phthalazin-1(2H)-one
4-(4-CHLOROPHENYL)-2-[2-NITRO-5-(PYRROLIDIN-1-YL)PHENYL]PHTHALAZIN-1-ONE
591735-71-6 [RN]

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

EU-0082621 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 671.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.8±34.3 °C
    Index of Refraction: 1.708
    Molar Refractivity: 122.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3494.65
    ACD/KOC (pH 5.5): 11966.34
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3494.68
    ACD/KOC (pH 7.4): 11966.45
    Polar Surface Area: 82 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 314.3±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  0.007163
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5614e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -10.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1579
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5806  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6413  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3849
 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):  3.47E-009 Pa (2.6E-011 mm Hg)
  Log Koa (Koawin est  ): 16.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  865 
       Octanol/air (Koa) model:  5.19E+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 = 137.6837 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 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    :  1.05E+006
      Log Koc:  6.021 

 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 = 3.761 (BCF = 5769)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+009  hours   (7.233E+007 days)
    Half-Life from Model Lake : 1.894E+010  hours   (7.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.00809         1.86         1000       
   Water     1.89            4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  43.7            3.89e+004    0          
     Persistence Time: 8.86e+003 hr

    Click to predict properties on the Chemicalize site


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